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

• ChemBase编号: 851358
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C16H20N2O2/c1-11-2-3-12-9-13(16(20)17-15(12)8-11)10-18-6-4-14(19)5-7-18/h2-3,8-9,14,19H,4-7,10H2,1H3,(H,17,20)
• InChIKey: HOBSTSFBKOWXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.549188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4536703
• LogD (pH = 7.4): 0.31875172
• Log P: 1.2521492
• 摩尔折射率: 81.9033 cm^3
• 极化性: 30.379845 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.34
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2