(1R,3S,5S)-8-[4-(piperidin-1-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 382674
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-12-17-8-9-18(13-19)22(17)20(24)16-6-4-15(5-7-16)14-21-10-2-1-3-11-21/h4-7,17-19,23H,1-3,8-14H2/t17-,18+,19+
• InChIKey: WDIZMEVRPCURDT-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[4-(piperidin-1-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[4-(piperidin-1-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[4-(piperidin-1-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2650765
• LogD (pH = 7.4): 0.3538489
• Log P: 1.9063923
• 摩尔折射率: 96.2202 cm^3
• 极化性: 37.05427 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3