1-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 845251
• 分子式: C21H36N4O2S
• 平均质量: 408.60114
• 单一同位素质量: 408.25589741
• SMILES: c1(n(c(cn1)CN1CCC(N2CCCC2)CC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCCC1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H36N4O2S/c1-28(26,27)21-22-15-20(25(21)16-18-7-3-2-4-8-18)17-23-13-9-19(10-14-23)24-11-5-6-12-24/h15,18-19H,2-14,16-17H2,1H3
• InChIKey: YSTLRLGDJFXHDV-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.2139634
• LogD (pH = 7.4): 0.37356523
• Log P: 2.011295
• 摩尔折射率: 114.5437 cm^3
• 极化性: 45.230946 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5