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

• ChemBase编号: 503139
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C17H22N2O2S/c1-22-15-5-4-13-7-14(17(21)18-16(13)8-15)10-19-6-2-3-12(9-19)11-20/h4-5,7-8,12,20H,2-3,6,9-11H2,1H3,(H,18,21)
• InChIKey: CMLMRJCMMMGRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.091375
• LogD (pH = 7.4): 0.637769
• Log P: 1.8691024
• 摩尔折射率: 94.3402 cm^3
• 极化性: 35.341328 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4