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

• ChemBase编号: 350608
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CCC(=O)c2ccc(cc2)F)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2/c1-25-11-13-26(14-12-25)21-17(3-2-10-23-21)15-24-20(28)9-8-19(27)16-4-6-18(22)7-5-16/h2-7,10H,8-9,11-15H2,1H3,(H,24,28)
• InChIKey: QFGLBULDGGXCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.023869954
• LogD (pH = 7.4): 1.6624526
• Log P: 1.9716132
• 摩尔折射率: 107.5373 cm^3
• 极化性: 40.3026 Å^3
• 极化表面积: 65.54 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: 1.36
• LOG S: -3.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7