N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 637241
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C(=O)(N(C(C)C)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C24H39N3O/c1-20(2)25(3)24(28)22-11-18-27(19-12-22)23-13-16-26(17-14-23)15-7-10-21-8-5-4-6-9-21/h4-6,8-9,20,22-23H,7,10-19H2,1-3H3
• InChIKey: PNBZXOHGZMRWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-N-methyl-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3040783
• LogD (pH = 7.4): 0.246927
• Log P: 3.1615818
• 摩尔折射率: 118.5727 cm^3
• 极化性: 46.236397 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6