1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine

• ChemBase编号: 738919
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H38N4O/c25-22-9-17-27(18-10-22)24(29)21-7-4-13-28(19-21)23-11-15-26(16-12-23)14-8-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19,25H2
• InChIKey: HLKQAEUNWBMNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• IUPAC传统名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• 别名: 1-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.13831
• LogD (pH = 7.4): -4.16159
• Log P: 1.3107153
• 摩尔折射率: 120.0321 cm^3
• 极化性: 47.02254 Å^3
• 极化表面积: 52.81 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.26
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 5