3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 483049
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H27N3OS/c1-14-5-3-4-8-23(14)17-12-22(13-17)11-16-9-15-6-7-18(25-2)10-19(15)21-20(16)24/h6-7,9-10,14,17H,3-5,8,11-13H2,1-2H3,(H,21,24)
• InChIKey: KUHUUTUXALMOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.017254079
• LogD (pH = 7.4): 1.6070606
• Log P: 3.2227132
• 摩尔折射率: 108.1778 cm^3
• 极化性: 41.05655 Å^3
• 极化表面积: 35.58 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: 2.82
• LOG S: -4.21
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4