1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(3-methylphenyl)piperidine

• ChemBase编号: 359259
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN1CC(c2cc(ccc2)C)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N3O3S/c1-4-28(25,26)21-22-14-20(24(21)11-12-27-3)16-23-10-6-9-19(15-23)18-8-5-7-17(2)13-18/h5,7-8,13-14,19H,4,6,9-12,15-16H2,1-3H3
• InChIKey: AWIVUEYOAYUGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(3-methylphenyl)piperidine
• 别名: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(3-methylphenyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9163773
• LogD (pH = 7.4): 2.7549822
• Log P: 2.7889943
• 摩尔折射率: 113.2655 cm^3
• 极化性: 44.244434 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.46
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6