3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 383828
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C18H24N2O2/c1-3-18(22)7-4-8-20(12-18)11-15-10-14-9-13(2)5-6-16(14)19-17(15)21/h5-6,9-10,22H,3-4,7-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: HYMZFAUSIMZDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.762651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6146923
• LogD (pH = 7.4): 1.0364547
• Log P: 2.5126512
• 摩尔折射率: 90.8447 cm^3
• 极化性: 34.065304 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.83
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3