1-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 508222
• 分子式: C22H28N4O2S2
• 平均质量: 444.61332
• 单一同位素质量: 444.16536816
• SMILES: c1(n(c(cn1)CN1C(c2nccs2)CCCC1)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C22H28N4O2S2/c1-30(27,28)22-24-16-19(26(22)14-7-10-18-8-3-2-4-9-18)17-25-13-6-5-11-20(25)21-23-12-15-29-21/h2-4,8-9,12,15-16,20H,5-7,10-11,13-14,17H2,1H3
• InChIKey: UKDYNBBIVPWLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4193282
• LogD (pH = 7.4): 3.4405882
• Log P: 3.440866
• 摩尔折射率: 120.8105 cm^3
• 极化性: 47.323902 Å^3
• 极化表面积: 68.09 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: 3.35
• LOG S: -2.54
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7