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

• ChemBase编号: 731700
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(C(=O)NCC(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)14-23-21(26)19-4-3-11-25(16-19)20-7-12-24(13-8-20)15-18-5-9-22-10-6-18/h5-6,9-10,17,19-20H,3-4,7-8,11-16H2,1-2H3,(H,23,26)
• InChIKey: NBGXYNRBEVZGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.128525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0581286
• LogD (pH = 7.4): -1.1312163
• Log P: 1.613831
• 摩尔折射率: 106.5859 cm^3
• 极化性: 41.703 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: 1.69
• LOG S: -2.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5