2-methyl-3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoxaline

• ChemBase编号: 852699
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H25N3OS/c1-16-22(25-21-8-4-3-7-20(21)24-16)15-26-13-5-6-18(14-26)23(27)17-9-11-19(28-2)12-10-17/h3-4,7-12,18H,5-6,13-15H2,1-2H3
• InChIKey: OOWPBYBPXSDUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-methyl-3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoxaline
• 别名: {1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.494698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3708065
• LogD (pH = 7.4): 3.8555393
• Log P: 4.0647917
• 摩尔折射率: 114.8663 cm^3
• 极化性: 46.086964 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: -4.33
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4