3-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 361803
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N2O3/c1-12-2-3-13-9-14(16(21)18-15(13)8-12)10-19-6-4-17(22,11-20)5-7-19/h2-3,8-9,20,22H,4-7,10-11H2,1H3,(H,18,21)
• InChIKey: SWSBELYGJZZQHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365064
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0174565
• LogD (pH = 7.4): -0.24957669
• Log P: 0.48581588
• 摩尔折射率: 88.0852 cm^3
• 极化性: 32.843918 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.04
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3