(1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 736365
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H38N4O/c30-25(29-19-22-17-24(29)18-26-22)21-8-15-28(16-9-21)23-10-13-27(14-11-23)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-24,26H,4,7-19H2/t22-,24-/m0/s1
• InChIKey: VPVIEAITEVMRDA-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• 别名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.798332
• LogD (pH = 7.4): -3.2769537
• Log P: 1.8602393
• 摩尔折射率: 122.3975 cm^3
• 极化性: 48.13321 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.57
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6