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

• ChemBase编号: 511434
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1C(C(=O)OC)CCCC1)CC(C)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O4S/c1-17(2)14-25-19(15-24-12-8-7-11-20(24)21(26)29-3)13-23-22(25)30(27,28)16-18-9-5-4-6-10-18/h4-6,9-10,13,17,20H,7-8,11-12,14-16H2,1-3H3
• InChIKey: BXXRUPBIULXTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611467
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2677329
• LogD (pH = 7.4): 3.2715251
• Log P: 3.2715735
• 摩尔折射率: 116.8214 cm^3
• 极化性: 46.32169 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.7
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7