1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 540259
• 分子式: C20H36N4O2S
• 平均质量: 396.59044
• 单一同位素质量: 396.25589741
• SMILES: c1(n(c(cn1)CN1CCC(CN2CCCCC2)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCC(CC1)CN1CCCCC1)C
• InChI: InChI=1S/C20H36N4O2S/c1-17(2)14-24-19(13-21-20(24)27(3,25)26)16-23-11-7-18(8-12-23)15-22-9-5-4-6-10-22/h13,17-18H,4-12,14-16H2,1-3H3
• InChIKey: SYCIEOQZSYMDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)piperidine
• 别名: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6817523
• LogD (pH = 7.4): -0.79419976
• Log P: 2.0464845
• 摩尔折射率: 111.9619 cm^3
• 极化性: 44.117134 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -0.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5