N-cyclopropyl-2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 630884
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N4O2/c1-15-14-24(18-5-3-4-6-19(18)27-2)11-12-25(15)20-13-16(9-10-22-20)21(26)23-17-7-8-17/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: ZSJZVYTUYXVSHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9411068
• LogD (pH = 7.4): 2.994373
• Log P: 2.9950993
• 摩尔折射率: 107.2601 cm^3
• 极化性: 39.931107 Å^3
• 极化表面积: 57.7 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: 0.35
• LOG S: -3.48
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5