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

• ChemBase编号: 518456
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1C(CCOC)CCCC1)CC(C)C
• Canonical SMILES: COCCC1CCCCN1Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H35N3O3S/c1-19(2)16-26-22(17-25-13-8-7-11-21(25)12-14-29-3)15-24-23(26)30(27,28)18-20-9-5-4-6-10-20/h4-6,9-10,15,19,21H,7-8,11-14,16-18H2,1-3H3
• InChIKey: LMOVAJNWXDOAOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.779023
• LogD (pH = 7.4): 3.4852343
• Log P: 3.5084913
• 摩尔折射率: 121.8015 cm^3
• 极化性: 48.076874 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8