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

• ChemBase编号: 860931
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CCC(N2CCCC2)C)cccn1
• Canonical SMILES: CC(N1CCCC1)CCC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O/c1-17(24-10-3-4-11-24)7-8-19(26)22-16-18-6-5-9-21-20(18)25-14-12-23(2)13-15-25/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3,(H,22,26)
• InChIKey: KGVMXHFAEZLKEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.758135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9593465
• LogD (pH = 7.4): -1.3087114
• Log P: 1.4893544
• 摩尔折射率: 107.4537 cm^3
• 极化性: 40.99367 Å^3
• 极化表面积: 51.71 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: 0.82
• LOG S: -2.52
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7