1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 442039
• 分子式: C26H41N3O
• 平均质量: 411.62324
• 单一同位素质量: 411.32496295
• SMILES: N1(C2CCN(CC2)CC2CCCCC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CCCCC1)NCCc1ccccc1
• InChI: InChI=1S/C26H41N3O/c30-26(27-16-11-22-7-3-1-4-8-22)24-12-19-29(20-13-24)25-14-17-28(18-15-25)21-23-9-5-2-6-10-23/h1,3-4,7-8,23-25H,2,5-6,9-21H2,(H,27,30)
• InChIKey: UGYVEGYSKFBNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(cyclohexylmethyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9607227
• LogD (pH = 7.4): 0.37037963
• Log P: 3.8342373
• 摩尔折射率: 125.6526 cm^3
• 极化性: 49.268295 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: 3.35
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7