3-(1-ethyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine

• ChemBase编号: 817010
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CC)CCC1)c1cc(ccc1C)F
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C17H22FN3O2S/c1-3-20-10-8-19-17(20)14-5-4-9-21(12-14)24(22,23)16-11-15(18)7-6-13(16)2/h6-8,10-11,14H,3-5,9,12H2,1-2H3
• InChIKey: BJTQXIUMHMFOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(5-fluoro-2-methylphenyl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0249927
• LogD (pH = 7.4): 2.664435
• Log P: 2.6934404
• 摩尔折射率: 91.9499 cm^3
• 极化性: 35.55726 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3