4-(2-benzyl-3-oxopiperazine-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 754746
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C22H21N3O3/c1-24-18-10-6-5-9-16(18)17(14-20(24)26)22(28)25-12-11-23-21(27)19(25)13-15-7-3-2-4-8-15/h2-10,14,19H,11-13H2,1H3,(H,23,27)
• InChIKey: YPISLCQZMMTKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5409873
• LogD (pH = 7.4): 1.5409875
• Log P: 1.5409876
• 摩尔折射率: 105.9573 cm^3
• 极化性: 40.317764 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.6
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3