(3S,5S)-1-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 326723
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC(CC1)CCCc1ccccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N1CCC(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-22-15-18(21)14-19(22)20(24)23-12-10-17(11-13-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-19H,5,8-15,21H2,1H3/t18-,19-/m0/s1
• InChIKey: ZJOFOOANBGPOAH-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrrolidin-3-amine
• 别名: (3S,5S)-1-methyl-5-{[4-(3-phenylpropyl)piperidin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0113559
• LogD (pH = 7.4): 0.32466915
• Log P: 2.2766318
• 摩尔折射率: 98.5386 cm^3
• 极化性: 38.85516 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5