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

• ChemBase编号: 607359
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(n(c(cn1)CN1CCC(CCc2ccccc2)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H33N3O2S/c1-18(2)16-25-21(15-23-22(25)28(3,26)27)17-24-13-11-20(12-14-24)10-9-19-7-5-4-6-8-19/h4-8,15,18,20H,9-14,16-17H2,1-3H3
• InChIKey: HRZUZMUHZLBVDX-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-(2-phenylethyl)piperidine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(2-phenylethyl)piperidine
• 别名: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(2-phenylethyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3372662
• LogD (pH = 7.4): 3.8560886
• Log P: 3.869038
• 摩尔折射率: 115.5384 cm^3
• 极化性: 45.470455 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6