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

• ChemBase编号: 732474
• 分子式: C26H41N3O
• 平均质量: 411.62324
• 单一同位素质量: 411.32496295
• SMILES: C(=O)(NC1CCCCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C26H41N3O/c30-26(27-24-11-5-2-6-12-24)23-13-20-29(21-14-23)25-15-18-28(19-16-25)17-7-10-22-8-3-1-4-9-22/h1,3-4,8-9,23-25H,2,5-7,10-21H2,(H,27,30)
• InChIKey: NYBNAEWQQFGLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5268869
• LogD (pH = 7.4): 0.9906954
• Log P: 3.9637933
• 摩尔折射率: 125.5228 cm^3
• 极化性: 49.190685 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.12
• LOG S: -4.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7