(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 831501
• Molecular Formular: C19H19ClN2O4
• Molecular Mass: 374.81816
• Monoisotopic Mass: 374.10333478
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Nc1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O4/c20-14-3-1-2-4-15(14)21-19(24)22-8-7-13(16(23)10-22)12-5-6-17-18(9-12)26-11-25-17/h1-6,9,13,16,23H,7-8,10-11H2,(H,21,24)/t13-,16+/m0/s1
• InChIKey: FFXNLKJRVNXQGG-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.056668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.82628
• LogD (pH = 7.4): 2.826271
• Log P: 2.8262804
• Molar Refractivity: 98.0329 cm^3
• Polarizability: 37.58517 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.94
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2