1-(azepan-1-yl)-2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 831179
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(=O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H26N2O5/c23-16-12-22(20(25)19(24)21-8-3-1-2-4-9-21)10-7-15(16)14-5-6-17-18(11-14)27-13-26-17/h5-6,11,15-16,23H,1-4,7-10,12-13H2/t15-,16+/m0/s1
• InChIKey: FSMRSYHMJVXOOY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethane-1,2-dione
• Synonyms: (3S*,4S*)-1-[azepan-1-yl(oxo)acetyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.209475
• LogD (pH = 7.4): 1.209475
• Log P: 1.209475
• Molar Refractivity: 98.2498 cm^3
• Polarizability: 38.362854 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.92
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 2