(1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 614138
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c26-19-22-8-16-29(20-22)25(30)23-9-17-28(18-10-23)24-11-14-27(15-12-24)13-4-7-21-5-2-1-3-6-21/h1-3,5-6,22-24H,4,7-20,26H2
• InChIKey: RZPNDYYOBZNRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[1'-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]carbonyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.8179293
• LogD (pH = 7.4): -3.552646
• Log P: 1.6569654
• 摩尔折射率: 124.9053 cm^3
• 极化性: 48.86837 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.66
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 7