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

• ChemBase编号: 825425
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(C(=O)N)CCC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H21N3O2S/c1-23-14-5-4-11-7-13(17(22)19-15(11)8-14)10-20-6-2-3-12(9-20)16(18)21/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: XOCKAIQMUUZJSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.583259
• LogD (pH = 7.4): 0.109108
• Log P: 1.4709609
• 摩尔折射率: 95.9468 cm^3
• 极化性: 35.931705 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• Acid pKa: 13.360172
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.79
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4