3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-methylphenoxy)ethanesulfonyl]piperidine

• ChemBase编号: 451922
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CC)CCC1)CCOc1ccc(cc1)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)S(=O)(=O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3S/c1-3-21-12-10-20-19(21)17-5-4-11-22(15-17)26(23,24)14-13-25-18-8-6-16(2)7-9-18/h6-10,12,17H,3-5,11,13-15H2,1-2H3
• InChIKey: ZEIGSZVVGPDJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-methylphenoxy)ethanesulfonyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[2-(4-methylphenoxy)ethanesulfonyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[2-(4-methylphenoxy)ethyl]sulfonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5640013
• LogD (pH = 7.4): 2.2034454
• Log P: 2.2324512
• 摩尔折射率: 102.2605 cm^3
• 极化性: 40.262142 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6