1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 347683
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c1-4-5-9-18-21(27)22(3)11-12-23(18)20(26)14-24-15(2)13-19(25)16-8-6-7-10-17(16)24/h6-8,10,13,18H,4-5,9,11-12,14H2,1-3H3
• InChIKey: CZBKDMHPFWPYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-methylquinolin-4-one
• 别名: 1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.95928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0336187
• LogD (pH = 7.4): 2.0336196
• Log P: 2.0336196
• 摩尔折射率: 106.7239 cm^3
• 极化性: 39.862335 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5