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

• ChemBase编号: 645635
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CC(c2ccccc2)C)cccn1
• Canonical SMILES: CC(c1ccccc1)CC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O/c1-17(18-7-4-3-5-8-18)15-20(26)23-16-19-9-6-10-22-21(19)25-13-11-24(2)12-14-25/h3-10,17H,11-16H2,1-2H3,(H,23,26)
• InChIKey: ZIJJXODHPPZKBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8202539
• LogD (pH = 7.4): 2.5065765
• Log P: 2.815737
• 摩尔折射率: 106.482 cm^3
• 极化性: 40.590622 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6