N-(1-cyclopropylethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 598199
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(NC(C1CC1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CC(C1CC1)NC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H39N3O/c1-20(22-9-10-22)26-25(29)23-11-18-28(19-12-23)24-13-16-27(17-14-24)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,20,22-24H,5,8-19H2,1H3,(H,26,29)
• InChIKey: UHYZRWDLDAJZMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.926902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1290052
• LogD (pH = 7.4): 0.3885772
• Log P: 3.361675
• 摩尔折射率: 120.8694 cm^3
• 极化性: 47.34526 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.37
• LOG S: -4.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8