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

• ChemBase编号: 452038
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)15-24-11-7-20(8-12-24)25-10-4-6-19(16-25)21(26)23-14-18-5-3-9-22-13-18/h3,5,9,13,17,19-20H,4,6-8,10-12,14-16H2,1-2H3,(H,23,26)
• InChIKey: PXXSPYATIXOOMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4812765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2426257
• LogD (pH = 7.4): -1.7930907
• Log P: 1.613831
• 摩尔折射率: 106.5859 cm^3
• 极化性: 41.703228 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: -2.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5