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

• ChemBase编号: 701643
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H24N2O3/c1-27-20-6-5-17-11-18(22(26)23-21(17)13-20)14-24-9-7-15(8-10-24)16-3-2-4-19(25)12-16/h2-6,11-13,15,25H,7-10,14H2,1H3,(H,23,26)
• InChIKey: MCYVPEAZJMDPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.09477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14112163
• LogD (pH = 7.4): 1.8143367
• Log P: 2.9822602
• 摩尔折射率: 108.3675 cm^3
• 极化性: 40.636223 Å^3
• 极化表面积: 61.8 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: 3.37
• LOG S: -4.16
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4