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

• ChemBase编号: 326532
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1c1nccc(c1)C(=O)NC1CC1)c1ccccc1C
• InChI: InChI=1S/C21H26N4O/c1-15-5-3-4-6-19(15)24-11-12-25(16(2)14-24)20-13-17(9-10-22-20)21(26)23-18-7-8-18/h3-6,9-10,13,16,18H,7-8,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: JHXVWBACHRERMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6073356
• LogD (pH = 7.4): 3.6654027
• Log P: 3.6661918
• 摩尔折射率: 105.8381 cm^3
• 极化性: 39.175728 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4