3-(1H-1,3-benzodiazol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 327763
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6O/c1-26-11-13-27(14-12-26)21-16(5-4-10-22-21)15-23-20(28)9-8-19-24-17-6-2-3-7-18(17)25-19/h2-7,10H,8-9,11-15H2,1H3,(H,23,28)(H,24,25)
• InChIKey: UFRZNWYQEUZYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.824188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54859227
• LogD (pH = 7.4): 1.3674245
• Log P: 1.6805866
• 摩尔折射率: 110.2693 cm^3
• 极化性: 43.063324 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.68
• LOG S: -3.59
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6