ethyl 1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 852732
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(n(c(cn1)CN1C(C(=O)OCC)CCCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCCCC1C(=O)OCC
• InChI: InChI=1S/C18H31N3O4S/c1-4-7-12-21-15(13-19-18(21)26(23,24)6-3)14-20-11-9-8-10-16(20)17(22)25-5-2/h13,16H,4-12,14H2,1-3H3
• InChIKey: SKJBWCJVMIGEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3352876
• LogD (pH = 7.4): 2.3402486
• Log P: 2.3403122
• 摩尔折射率: 101.8354 cm^3
• 极化性: 40.43801 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -1.88
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5