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

• ChemBase编号: 657654
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C1N(C)CCCC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)C1CCCCN1C)C
• InChI: InChI=1S/C21H38N4O2/c1-16(2)22-20(26)17-7-12-24(13-8-17)18-9-14-25(15-10-18)21(27)19-6-4-5-11-23(19)3/h16-19H,4-15H2,1-3H3,(H,22,26)
• InChIKey: XOWOIGDZFKPCKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.083455
• LogD (pH = 7.4): -1.8665285
• Log P: 0.66091794
• 摩尔折射率: 109.2949 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.38
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3