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

• ChemBase编号: 610157
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(=O)CCC)cccn1
• Canonical SMILES: CCCC(=O)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-6-17(26)20(27)23-15-16-7-5-10-22-19(16)25-13-11-24(12-14-25)18-8-3-4-9-21-18/h3-5,7-10H,2,6,11-15H2,1H3,(H,23,27)
• InChIKey: CVUGDGMTHQXVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.206113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4052868
• LogD (pH = 7.4): 2.88708
• Log P: 2.952039
• 摩尔折射率: 105.8395 cm^3
• 极化性: 39.375977 Å^3
• 极化表面积: 78.43 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: 1.02
• LOG S: -2.75
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7