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

• ChemBase编号: 390024
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H26N2O3/c1-23-10-8-16-5-3-4-9-21(16)13-15-11-14-6-7-17(24-2)12-18(14)20-19(15)22/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H,20,22)
• InChIKey: CCOZHLBSVAJINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0973822
• LogD (pH = 7.4): 0.40018132
• Log P: 2.1861143
• 摩尔折射率: 97.3221 cm^3
• 极化性: 36.730194 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.15
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6