4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzamide

• ChemBase ID: 480241
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H22N2O4/c21-20(24)14-3-1-13(2-4-14)10-22-8-7-16(17(23)11-22)15-5-6-18-19(9-15)26-12-25-18/h1-6,9,16-17,23H,7-8,10-12H2,(H2,21,24)/t16-,17+/m0/s1
• InChIKey: ZCYLQEFJGJEQKI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: 4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzamide
• Synonyms: 4-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1407776
• LogD (pH = 7.4): 0.62269515
• Log P: 1.6627557
• Molar Refractivity: 97.5161 cm^3
• Polarizability: 37.608696 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.65
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4