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

• ChemBase编号: 721701
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: C(=O)(N(CC(C)C)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CC(CN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C25H41N3O/c1-21(2)20-26(3)25(29)23-11-18-28(19-12-23)24-13-16-27(17-14-24)15-7-10-22-8-5-4-6-9-22/h4-6,8-9,21,23-24H,7,10-20H2,1-3H3
• InChIKey: SEAUDKKLWKOYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isobutyl-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): -1.8331585
• LogD (pH = 7.4): 0.7178471
• Log P: 3.6325018
• 摩尔折射率: 123.1495 cm^3
• 极化性: 48.082035 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7