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

• ChemBase ID: 659470
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)CNC(=O)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CC(=O)NCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O5/c1-10(19)17-7-16(21)18-5-4-12(13(20)8-18)11-2-3-14-15(6-11)23-9-22-14/h2-3,6,12-13,20H,4-5,7-9H2,1H3,(H,17,19)/t12-,13+/m0/s1
• InChIKey: ISQWBWLJBIKENV-QWHCGFSZSA-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}acetamide
• IUPAC Traditional name: N-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7907467
• LogD (pH = 7.4): -0.7907487
• Log P: -0.7907466
• Molar Refractivity: 80.8998 cm^3
• Polarizability: 31.754784 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.86
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3