N-cyclohexyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 580272
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CCCCC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1CCCCC1
• InChI: InChI=1S/C21H35N3O2/c25-20(22-18-6-2-1-3-7-18)17-5-4-12-24(15-17)19-10-13-23(14-11-19)21(26)16-8-9-16/h16-19H,1-15H2,(H,22,25)
• InChIKey: GKZXXNYLKBDOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclohexyl-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.76327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7022382
• LogD (pH = 7.4): -0.3764097
• Log P: 1.6686883
• 摩尔折射率: 103.0706 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4