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

• ChemBase编号: 720046
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C18H22N2O3S/c1-23-18(22)16-5-3-4-8-20(16)11-13-9-12-6-7-14(24-2)10-15(12)19-17(13)21/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,19,21)
• InChIKey: KOMBVJOEJCTAAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6850506
• LogD (pH = 7.4): 2.6823573
• Log P: 2.7350852
• 摩尔折射率: 98.6377 cm^3
• 极化性: 37.331543 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5