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

• ChemBase编号: 751170
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(CCC(=O)N)CCC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C19H25N3O2S/c1-25-16-6-5-14-9-15(19(24)21-17(14)10-16)12-22-8-2-3-13(11-22)4-7-18(20)23/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: HGCSIZTXOPXRHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9757944
• LogD (pH = 7.4): 0.7389275
• Log P: 2.0261772
• 摩尔折射率: 105.1999 cm^3
• 极化性: 39.61374 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.46
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 6