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

• ChemBase编号: 754777
• 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)ccc(c2)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H24N2O2/c1-13-6-7-14-10-15(18(21)19-17(14)9-13)11-20-8-4-3-5-16(20)12-22-2/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,19,21)
• InChIKey: WPIBELKFJHIQCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24740522
• LogD (pH = 7.4): 1.4494455
• Log P: 2.7972474
• 摩尔折射率: 91.0347 cm^3
• 极化性: 34.138794 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.81
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4