1-[1-(2-methylpropyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 778827
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)15-24-12-8-20(9-13-24)25-11-5-6-18(16-25)21(26)23-14-19-7-3-4-10-22-19/h3-4,7,10,17-18,20H,5-6,8-9,11-16H2,1-2H3,(H,23,26)
• InChIKey: SNDUWRQLBKHODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpropyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-methylpropyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-isobutyl-N-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.363301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1001177
• LogD (pH = 7.4): -1.6932888
• Log P: 1.695303
• 摩尔折射率: 106.0637 cm^3
• 极化性: 41.704086 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5