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

• ChemBase编号: 551435
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-12-17-4-5-18(13-19)22(17)20(24)16-3-1-2-15(11-16)10-14-6-8-21-9-7-14/h1-3,11,14,17-19,21,23H,4-10,12-13H2/t17-,18+,19+
• InChIKey: XLFHPNPWBRIZPZ-BWTSREIZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5673034
• LogD (pH = 7.4): -1.1103933
• Log P: 1.664263
• 摩尔折射率: 95.5575 cm^3
• 极化性: 36.98052 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.11
• LOG S: -2.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3