8-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 570749
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2c3ncccc3ccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H24N2OS/c1-27-21-12-3-2-11-20(21)23(26)19-10-6-14-25(16-19)15-18-8-4-7-17-9-5-13-24-22(17)18/h2-5,7-9,11-13,19H,6,10,14-16H2,1H3
• InChIKey: AXXYYFALLQKXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoline
• 别名: [2-(methylthio)phenyl][1-(8-quinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.190113
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0725422
• LogD (pH = 7.4): 3.8467205
• Log P: 4.6837716
• 摩尔折射率: 113.3259 cm^3
• 极化性: 45.248108 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.21
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4