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

• ChemBase编号: 848686
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C12(C(=O)NC[C@H]3[C@H](O)CNCC3)CC3(CC(C1)CC(C2)C3)c1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C23H32N2O2/c26-20-14-24-7-6-18(20)13-25-21(27)23-11-16-8-17(12-23)10-22(9-16,15-23)19-4-2-1-3-5-19/h1-5,16-18,20,24,26H,6-15H2,(H,25,27)/t16?,17?,18-,20+,22?,23?/m0/s1
• InChIKey: HJAZMNFBKYFICK-OWUBRLMNSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526996
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8589589
• LogD (pH = 7.4): 0.29711542
• Log P: 2.301373
• 摩尔折射率: 105.9144 cm^3
• 极化性: 42.075554 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4