1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 760796
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C1(C)CCCCC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C22H39N3O2/c1-17(2)23-20(26)18-7-13-24(14-8-18)19-9-15-25(16-10-19)21(27)22(3)11-5-4-6-12-22/h17-19H,4-16H2,1-3H3,(H,23,26)
• InChIKey: HKPZESRIUOAQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(1-methylcyclohexyl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.932878
• LogD (pH = 7.4): 0.5239412
• Log P: 2.3766136
• 摩尔折射率: 109.6818 cm^3
• 极化性: 43.0048 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: 0.77
• LOG S: -3.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3