(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 353448
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Nc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H20N2O4/c22-16-11-21(19(23)20-14-4-2-1-3-5-14)9-8-15(16)13-6-7-17-18(10-13)25-12-24-17/h1-7,10,15-16,22H,8-9,11-12H2,(H,20,23)/t15-,16+/m0/s1
• InChIKey: CXPMILCVIZKETA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.33

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.372248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2222357
• LogD (pH = 7.4): 2.2222352
• Log P: 2.2222357
• Molar Refractivity: 93.2281 cm^3
• Polarizability: 35.67042 Å^3
• Polar Surface Area: 71.03 Å^2