2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 488151
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(CC1CN(Cc2nc3c(nc2C)cccc3)CCC1)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O2S/c1-13-17(19-16-8-4-3-7-15(16)18-13)11-20-9-5-6-14(10-20)12-23(2,21)22/h3-4,7-8,14H,5-6,9-12H2,1-2H3
• InChIKey: WMJKRPFLNSOYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-methyl-3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09022124
• LogD (pH = 7.4): 0.6198088
• Log P: 0.6433288
• 摩尔折射率: 90.6946 cm^3
• 极化性: 37.519756 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.21
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4