N-{[(3S,4S)-1-(4-ethenylbenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide

• ChemBase编号: 384828
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2ccc(C=C)cc2)C[C@H]([C@H](CNC(=O)CC(C)C)CC1)O
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)CC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-4-15-5-7-16(8-6-15)20(25)22-10-9-17(18(23)13-22)12-21-19(24)11-14(2)3/h4-8,14,17-18,23H,1,9-13H2,2-3H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: RWWJBKHOXXXNBB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(4-ethenylbenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[(3S,4S)-1-(4-ethenylbenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(4-vinylbenzoyl)piperidin-4-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.486797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8973418
• LogD (pH = 7.4): 1.8973422
• Log P: 1.8973422
• 摩尔折射率: 99.2989 cm^3
• 极化性: 38.029667 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.18
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6