2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 670544
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2cc(C(=O)N)ccn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1c1nccc(c1)C(=O)N)c1ccccc1C
• InChI: InChI=1S/C18H22N4O/c1-13-5-3-4-6-16(13)21-9-10-22(14(2)12-21)17-11-15(18(19)23)7-8-20-17/h3-8,11,14H,9-10,12H2,1-2H3,(H2,19,23)
• InChIKey: IIKZZDOSLZSNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8499565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9120684
• LogD (pH = 7.4): 2.976075
• Log P: 2.9769514
• 摩尔折射率: 93.7302 cm^3
• 极化性: 34.37891 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.57
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3