6-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 516803
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(nc(c2c(ccc(c2)OC)OC)ccc1C(=O)NCc1c(F)cccc1)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCN(CC1)C)C(=O)NCc1ccccc1F)OC
• InChI: InChI=1S/C26H29FN4O3/c1-30-12-14-31(15-13-30)25-20(26(32)28-17-18-6-4-5-7-22(18)27)9-10-23(29-25)21-16-19(33-2)8-11-24(21)34-3/h4-11,16H,12-15,17H2,1-3H3,(H,28,32)
• InChIKey: GCCHCYJEVQTNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: 6-(2,5-dimethoxyphenyl)-N-(2-fluorobenzyl)-2-(4-methyl-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.092255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0202127
• LogD (pH = 7.4): 3.6373742
• Log P: 3.964419
• 摩尔折射率: 131.188 cm^3
• 极化性: 50.478153 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.24
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5