(1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 681855
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CO)CCCC1)CCc1ccccc1
• Canonical SMILES: OCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)28(26,27)21-22-14-20(15-23-12-7-6-10-19(23)16-25)24(21)13-11-18-8-4-3-5-9-18/h3-5,8-9,14,17,19,25H,6-7,10-13,15-16H2,1-2H3
• InChIKey: XAVWCIAFIMDHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.490519
• LogD (pH = 7.4): 2.7702963
• Log P: 2.7753353
• 摩尔折射率: 112.2801 cm^3
• 极化性: 44.249836 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 3.07
• LOG S: -2.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7