3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 746766
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-6-17-15(11-14)12-16(18(24)21-17)13-22-7-9-23(10-8-22)19(25)20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,21,24)
• InChIKey: LHHLMRJDRVDPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7031054
• LogD (pH = 7.4): 2.7476585
• Log P: 2.8076398
• 摩尔折射率: 102.2027 cm^3
• 极化性: 38.336086 Å^3
• 极化表面积: 52.65 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: 2.79
• LOG S: -4.07
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3