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

• ChemBase编号: 359854
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC(CCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCCC(C1)C)C
• InChI: InChI=1S/C21H31N3O2S/c1-17(2)13-24-20(15-23-11-7-8-18(3)14-23)12-22-21(24)27(25,26)16-19-9-5-4-6-10-19/h4-6,9-10,12,17-18H,7-8,11,13-16H2,1-3H3
• InChIKey: YBOZLVWTJZWJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2709544
• LogD (pH = 7.4): 3.787847
• Log P: 3.8007128
• 摩尔折射率: 110.694 cm^3
• 极化性: 43.70119 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6