N-(cyclohexylmethyl)-6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 706288
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(nc(c2c(ccc(c2)OC)OC)ccc1C(=O)NCC1CCCCC1)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1c1ccc(c(n1)N1CCN(CC1)C)C(=O)NCC1CCCCC1)OC
• InChI: InChI=1S/C26H36N4O3/c1-29-13-15-30(16-14-29)25-21(26(31)27-18-19-7-5-4-6-8-19)10-11-23(28-25)22-17-20(32-2)9-12-24(22)33-3/h9-12,17,19H,4-8,13-16,18H2,1-3H3,(H,27,31)
• InChIKey: WODGAXMDGFARSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2670636
• LogD (pH = 7.4): 3.8843422
• Log P: 4.2115273
• 摩尔折射率: 132.104 cm^3
• 极化性: 51.563892 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: 4.52
• LOG S: -5.26
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5