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

• ChemBase编号: 637949
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N3OS/c1-26-18-8-7-15-11-17(21(25)23-19(15)12-18)14-24-10-3-2-6-20(24)16-5-4-9-22-13-16/h4-5,7-9,11-13,20H,2-3,6,10,14H2,1H3,(H,23,25)
• InChIKey: IPJKTXUIWPRGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8605008
• LogD (pH = 7.4): 2.6344802
• Log P: 3.4658191
• 摩尔折射率: 110.1646 cm^3
• 极化性: 41.585957 Å^3
• 极化表面积: 45.23 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: 3.28
• LOG S: -3.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4