(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 353448
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Nc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H20N2O4/c22-16-11-21(19(23)20-14-4-2-1-3-5-14)9-8-15(16)13-6-7-17-18(10-13)25-12-24-17/h1-7,10,15-16,22H,8-9,11-12H2,(H,20,23)/t15-,16+/m0/s1
• InChIKey: CXPMILCVIZKETA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-phenylpiperidine-1-carboxamide
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-phenylpiperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.33

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.372248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2222357
• LogD (pH = 7.4): 2.2222352
• Log P: 2.2222357
• 摩尔折射率: 93.2281 cm^3
• 极化性: 35.67042 Å^3
• 极化表面积: 71.03 Å^2