(1R,5S)-6-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 637654
• 分子式: C27H41N3O
• 平均质量: 423.63394
• 单一同位素质量: 423.32496295
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C27H41N3O/c31-27(30-21-23-8-4-10-26(30)20-23)24-11-18-29(19-12-24)25-13-16-28(17-14-25)15-5-9-22-6-2-1-3-7-22/h1-3,6-7,23-26H,4-5,8-21H2/t23-,26+/m1/s1
• InChIKey: ZEPMVGMFUIKDEV-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: 4-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8313211
• LogD (pH = 7.4): 0.7196859
• Log P: 3.6343405
• 摩尔折射率: 128.5585 cm^3
• 极化性: 50.299732 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.46
• LOG S: -3.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6