6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 533390
• 分子式: C27H29F3N4O3
• 平均质量: 514.5393696
• 单一同位素质量: 514.21917547
• SMILES: c1(nc(c2c(ccc(c2)OC)OC)ccc1C(=O)NCc1cc(C(F)(F)F)ccc1)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCN(CC1)C)C(=O)NCc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C27H29F3N4O3/c1-33-11-13-34(14-12-33)25-21(26(35)31-17-18-5-4-6-19(15-18)27(28,29)30)8-9-23(32-25)22-16-20(36-2)7-10-24(22)37-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,35)
• InChIKey: MIZWNWKJJQLHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7553544
• LogD (pH = 7.4): 4.372518
• Log P: 4.6995654
• 摩尔折射率: 136.9453 cm^3
• 极化性: 51.785164 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.174047

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.49
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5