2-butyl-4-methyl-N-(8-methylquinolin-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 560798
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)Nc2c3c(nccc3)c(cc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C20H26N4O2/c1-4-5-8-17-19(25)23(3)12-13-24(17)20(26)22-16-10-9-14(2)18-15(16)7-6-11-21-18/h6-7,9-11,17H,4-5,8,12-13H2,1-3H3,(H,22,26)
• InChIKey: BZWXYLHGRJDKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-N-(8-methylquinolin-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-N-(8-methylquinolin-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-(8-methylquinolin-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.777692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.901561
• LogD (pH = 7.4): 2.92285
• Log P: 2.9231308
• 摩尔折射率: 102.3047 cm^3
• 极化性: 39.93518 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4