3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 389335
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCC(CC1)O
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCC(CC1)O)c(=O)[nH]2
• InChI: InChI=1S/C18H24N2O5/c1-23-15-9-14-13(16(24-2)17(15)25-3)8-11(18(22)19-14)10-20-6-4-12(21)5-7-20/h8-9,12,21H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: KTZGYDRZRCMMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.36012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9814335
• LogD (pH = 7.4): -0.2579585
• Log P: 0.265714
• 摩尔折射率: 96.2517 cm^3
• 极化性: 36.206413 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 5