N-benzyl-N-methyl-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 451568
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(c(C(=O)N(Cc2ccccc2)C)ccc(n1)c1sccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)N(Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C23H26N4OS/c1-25-12-14-27(15-13-25)22-19(10-11-20(24-22)21-9-6-16-29-21)23(28)26(2)17-18-7-4-3-5-8-18/h3-11,16H,12-15,17H2,1-2H3
• InChIKey: LDSDPBSLJYIKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: N-benzyl-N-methyl-2-(4-methyl-1-piperazinyl)-6-(2-thienyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.201771
• LogD (pH = 7.4): 3.8151295
• Log P: 4.1378837
• 摩尔折射率: 119.8318 cm^3
• 极化性: 46.31171 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5