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

• ChemBase编号: 516128
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC(COC)CCC1)CC(C)C
• Canonical SMILES: COCC1CCCN(C1)Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)13-25-21(15-24-11-7-10-20(14-24)16-28-3)12-23-22(25)29(26,27)17-19-8-5-4-6-9-19/h4-6,8-9,12,18,20H,7,10-11,13-17H2,1-3H3
• InChIKey: LCOAFSZVFQAJEA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.4726384
• LogD (pH = 7.4): 3.0338302
• Log P: 3.0487175
• 摩尔折射率: 117.2751 cm^3
• 极化性: 46.235973 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7