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

• ChemBase编号: 678652
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(=O)N(CC1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-3-4-12-8-13(16(21)17-14(12)7-11)9-19-6-5-18(2)15(20)10-19/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,21)
• InChIKey: CZWXRBPLRZPGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 7-methyl-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.55936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20482549
• LogD (pH = 7.4): 0.86093277
• Log P: 0.8809575
• 摩尔折射率: 83.9102 cm^3
• 极化性: 30.9704 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.48
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2