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

• ChemBase编号: 322892
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)C)CN1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)Cc1cc2cc(C)ccc2n(c1=O)C
• InChI: InChI=1S/C23H27N3O2/c1-17-7-8-22-18(13-17)14-19(23(27)24(22)2)16-25-9-11-26(12-10-25)20-5-4-6-21(15-20)28-3/h4-8,13-15H,9-12,16H2,1-3H3
• InChIKey: ACNWJPYXVZSVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-1,6-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-1,6-dimethylquinolin-2-one
• 别名: 3-{[4-(3-methoxyphenyl)-1-piperazinyl]methyl}-1,6-dimethyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1703541
• LogD (pH = 7.4): 2.8834739
• Log P: 3.378724
• 摩尔折射率: 114.3067 cm^3
• 极化性: 43.022144 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.5
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3