1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine

• ChemBase编号: 522441
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: c1(n(c(cn1)CN1CCC(N2CCCCC2)CC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C24H36N4O2S/c1-2-31(29,30)24-25-19-23(28(24)18-11-21-9-5-3-6-10-21)20-26-16-12-22(13-17-26)27-14-7-4-8-15-27/h3,5-6,9-10,19,22H,2,4,7-8,11-18,20H2,1H3
• InChIKey: QQSLYCZJNRMUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine
• 别名: 1'-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28814396
• LogD (pH = 7.4): 1.3627012
• Log P: 2.863712
• 摩尔折射率: 127.4329 cm^3
• 极化性: 49.9507 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7