1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 854183
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-15-6-3-4-8-17(15)10-9-16-7-5-11-21(12-16)24(22,23)18-13-20(2)14-19-18/h3-4,6,8,13-14,16H,5,7,9-12H2,1-2H3
• InChIKey: CXZCLVDHPYTAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4772544
• LogD (pH = 7.4): 3.4779847
• Log P: 3.477994
• 摩尔折射率: 97.1261 cm^3
• 极化性: 37.63726 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4