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

• ChemBase编号: 519665
• 分子式: C26H39N3O
• 平均质量: 409.60736
• 单一同位素质量: 409.30931288
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H39N3O/c30-26(29-20-22-8-9-25(29)19-22)23-10-17-28(18-11-23)24-12-15-27(16-13-24)14-4-7-21-5-2-1-3-6-21/h1-3,5-6,22-25H,4,7-20H2/t22-,25-/m0/s1
• InChIKey: FORWTYFDUIDMKY-DHLKQENFSA-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-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-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): -2.275889
• LogD (pH = 7.4): 0.27511725
• Log P: 3.189772
• 摩尔折射率: 123.9575 cm^3
• 极化性: 48.45452 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: 1.9
• LOG S: -3.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6