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

• ChemBase编号: 321060
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C2CCN(CC2)C(CC)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H34N4O/c1-3-17(2)24-13-8-20(9-14-24)25-11-6-19(7-12-25)21(26)23-16-18-5-4-10-22-15-18/h4-5,10,15,17,19-20H,3,6-9,11-14,16H2,1-2H3,(H,23,26)
• InChIKey: OCVRIGWQICCTKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1799927
• LogD (pH = 7.4): -1.6240817
• Log P: 1.5095258
• 摩尔折射率: 106.6871 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: 0.85
• LOG S: -2.05
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5