methyl 1-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 704181
• 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)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C18H22N2O3S/c1-23-18(22)12-5-7-20(8-6-12)11-14-9-13-3-4-15(24-2)10-16(13)19-17(14)21/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,21)
• InChIKey: HHIGUBDIHFUBII-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-4-carboxylate
• IUPAC传统名: methyl 1-{[7-(methylsulfanyl)-2-oxo-1H-quinolin-3-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[7-(methylthio)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.361266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.045335133
• LogD (pH = 7.4): 1.6935825
• Log P: 2.26789
• 摩尔折射率: 99.0477 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: 2.52
• LOG S: -3.88
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5