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

• ChemBase编号: 546114
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H25N3OS/c1-16-21(25-20-11-5-4-10-19(20)24-16)15-26-13-7-8-17(14-26)23(27)18-9-3-6-12-22(18)28-2/h3-6,9-12,17H,7-8,13-15H2,1-2H3
• InChIKey: JQASEMDXUSCKIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.684037
• LogD (pH = 7.4): 3.9535213
• Log P: 4.0647917
• 摩尔折射率: 114.8663 cm^3
• 极化性: 46.091 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 4.38
• LOG S: -4.12
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4