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

• ChemBase编号: 335751
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c(nc(c2c(ccc(c2)OC)OC)cc1)N1CCN(CC1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(cc1c1ccc(c(n1)N1CCN(CC1)C)C(=O)N(C1CCN(CC1)C)C)OC
• InChI: InChI=1S/C26H37N5O3/c1-28-12-10-19(11-13-28)30(3)26(32)21-7-8-23(22-18-20(33-4)6-9-24(22)34-5)27-25(21)31-16-14-29(2)15-17-31/h6-9,18-19H,10-17H2,1-5H3
• InChIKey: OSDCBBSCOWRXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.485863
• LogD (pH = 7.4): 0.877923
• Log P: 2.347726
• 摩尔折射率: 136.7068 cm^3
• 极化性: 53.08932 Å^3
• 极化表面积: 61.38 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.06
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4