N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propoxyacetamide

• ChemBase编号: 513604
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)COCCC)cccn1
• Canonical SMILES: CCCOCC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-11-22-13-15(21)18-12-14-5-4-6-17-16(14)20-9-7-19(2)8-10-20/h4-6H,3,7-13H2,1-2H3,(H,18,21)
• InChIKey: XHLGZYPYGSCOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propoxyacetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propoxyacetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.231017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0404617
• LogD (pH = 7.4): 0.6458585
• Log P: 0.9550182
• 摩尔折射率: 88.3365 cm^3
• 极化性: 33.524 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7