ethyl 1-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 334548
• 分子式: C20H33N3O4S
• 平均质量: 411.55872
• 单一同位素质量: 411.21917755
• SMILES: c1(n(c(cn1)CN1CC(C(=O)OCC)CCC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C20H33N3O4S/c1-3-27-19(24)17-10-7-11-22(14-17)15-18-12-21-20(28(2,25)26)23(18)13-16-8-5-4-6-9-16/h12,16-17H,3-11,13-15H2,1-2H3
• InChIKey: AIHSJTRTSOMPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0843115
• LogD (pH = 7.4): 2.3066924
• Log P: 2.3104117
• 摩尔折射率: 109.2972 cm^3
• 极化性: 43.38861 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.15
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5