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

• ChemBase编号: 788524
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(CCc2ccccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-18-7-8-22-20(15-18)16-21(23(27)24-22)17-26-13-11-25(12-14-26)10-9-19-5-3-2-4-6-19/h2-8,15-16H,9-14,17H2,1H3,(H,24,27)
• InChIKey: MKPCYPYECQXTGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89778674
• LogD (pH = 7.4): 2.6452544
• Log P: 3.7943435
• 摩尔折射率: 113.5967 cm^3
• 极化性: 42.68738 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.29
• LOG S: -4.64
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5