2-[(S)-(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2R,3R)-2,3-dihydroxybutanedioate

C₂₁H₂₅ClN₂O₇CAS 210095-58-2452.89 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Ether Secondary amine

Properties

Molecular formula: C₂₁H₂₅ClN₂O₇
Molar mass: 452.89 g/mol
Exact mass: 452.1350 Da
logP: 1.47Crippen estimate
Polar surface area: 149.2 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 7
Stereocentres: S, R, Rin SMILES atom order

Identifiers

CAS number

210095-58-2

SMILES

C1CNCCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

InChIKey

MLVGFEZTZHIUGZ-YRSVLNEHSA-N

InChI

InChI=1S/C17H19ClN2O.C4H6O6/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,15,17,19H,8-9,11-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-;1-,2-/m01/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-[(S)-(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2R,3R)-2,3-dihydroxybutanedioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-((4-Chlorophenyl)(4-piperidinyloxy)methyl)pyridine122368-54-175 % similar Bepotastine125602-71-357 % similar Bepotastine besilate190786-44-849 % similar Carbinoxamine maleate3505-38-244 % similar Chlorpheniramine maleate113-92-842 % similar α-(4-Chlorophenyl)-2-pyridinemethanol27652-89-742 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-837 % similar 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-737 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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