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

• ChemBase ID: 790628
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O6/c23-15-9-22(20(24)21-13-2-4-17-19(8-13)28-11-26-17)6-5-14(15)12-1-3-16-18(7-12)27-10-25-16/h1-4,7-8,14-15,23H,5-6,9-11H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: AAHNBPZVSHGPSB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42806
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.845469
• LogD (pH = 7.4): 1.8454686
• Log P: 1.845469
• Molar Refractivity: 98.995 cm^3
• Polarizability: 38.19589 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -3.36
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 2