3-methoxy-1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 519597
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC(OC)CCC1)CC(C)C
• Canonical SMILES: COC1CCCN(C1)Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)13-24-19(14-23-11-7-10-20(15-23)27-3)12-22-21(24)28(25,26)16-18-8-5-4-6-9-18/h4-6,8-9,12,17,20H,7,10-11,13-16H2,1-3H3
• InChIKey: DTJRJWZTWOUEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}piperidine
• 别名: 1-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7819026
• LogD (pH = 7.4): 3.0003278
• Log P: 3.0039628
• 摩尔折射率: 112.3351 cm^3
• 极化性: 44.395523 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: 3.16
• LOG S: -1.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6