3-{[4-(3-hydroxyphenyl)piperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 619862
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H23N3O3/c1-27-19-6-5-15-11-16(21(26)22-20(15)13-19)14-23-7-9-24(10-8-23)17-3-2-4-18(25)12-17/h2-6,11-13,25H,7-10,14H2,1H3,(H,22,26)
• InChIKey: XJZYHQHOIQQNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-hydroxyphenyl)piperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(3-hydroxyphenyl)piperazin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[4-(3-hydroxyphenyl)piperazin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.7719345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6118339
• LogD (pH = 7.4): 2.284067
• Log P: 2.6976714
• 摩尔折射率: 108.1305 cm^3
• 极化性: 40.011074 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.24
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4