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Molecule
Piboserod
CAS: 152811-62-6 · C22H31N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152811-62-6
- Molecular Formula
- C22H31N3O2
- Molecular Mass
- 369.51 g/mol
Identifiers
CAS Registry Number
152811-62-6
SMILES
CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChI Key
KVCSJPATKXABRQ-UHFFFAOYSA-N
InChI
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
Names and Synonyms
- Piboserod Synonym
- 2H-[1,3]Oxazino[3,2-a]indole-10-carboxamide, N-[(1-butyl-4-piperidinyl)methyl]-3,4-dihydro- Synonym
- N-[(1-Butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide Synonym
- SB 207266 Synonym
- Piboserod Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.51 g/mol | CAS Common Chemistry |
| 369.50900000000024 g/mol | RDKit | |
| 369.509 g/mol | RDKit | |
| 370.517 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC1CCN(CCCC)CC1)C=2C=3C=CC=CC3N4C2OCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) | CAS Common Chemistry |
| InChI Key | InChIKey=KVCSJPATKXABRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piboserod | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 3.665700000000003 | RDKit |
| 3.6657 | RDKit | |
| Molar Refractivity | 108.45520000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 369.241627232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 369.51 g/mol. Edit any field — others recompute live.
