6-ethoxy-3-{[4-(1-hydroxyethyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 608883
• 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)cc(cc2)OCC)CN1CCC(CC1)C(O)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)C(O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-24-17-4-5-18-15(11-17)10-16(19(23)20-18)12-21-8-6-14(7-9-21)13(2)22/h4-5,10-11,13-14,22H,3,6-9,12H2,1-2H3,(H,20,23)
• InChIKey: XTYWWKOVKGVFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0200982
• LogD (pH = 7.4): 0.73864084
• Log P: 1.8150402
• 摩尔折射率: 97.3107 cm^3
• 极化性: 36.657455 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.7
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5