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

• ChemBase ID: 571863
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O5/c24-17-12-23(20(25)11-22-21(26)14-4-2-1-3-5-14)9-8-16(17)15-6-7-18-19(10-15)28-13-27-18/h1-7,10,16-17,24H,8-9,11-13H2,(H,22,26)/t16-,17+/m0/s1
• InChIKey: QEJKMMALCTYMDM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0634277
• LogD (pH = 7.4): 1.0634277
• Log P: 1.0634278
• Molar Refractivity: 101.5703 cm^3
• Polarizability: 39.24332 Å^3
• Polar Surface Area: 88.1 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: 1.59
• LOG S: -3.35
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4