N-[(3-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 326003
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: c1(c(C(=O)NCc2cc(Cl)ccc2)ccc(n1)c1sccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)NCc1cccc(c1)Cl)c1cccs1
• InChI: InChI=1S/C22H23ClN4OS/c1-26-9-11-27(12-10-26)21-18(7-8-19(25-21)20-6-3-13-29-20)22(28)24-15-16-4-2-5-17(23)14-16/h2-8,13-14H,9-12,15H2,1H3,(H,24,28)
• InChIKey: BHBDLTIOBWPTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5808735
• LogD (pH = 7.4): 4.194811
• Log P: 4.5182524
• 摩尔折射率: 119.7399 cm^3
• 极化性: 46.31592 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 5.13
• LOG S: -6.3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5