(1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 631311
• 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)CN1CC(CO)CCC1)CCc1ccccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)28(26,27)21-22-13-20(15-23-11-6-9-19(14-23)16-25)24(21)12-10-18-7-4-3-5-8-18/h3-5,7-8,13,17,19,25H,6,9-12,14-16H2,1-2H3
• InChIKey: QCBMHRTZQQBLAA-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-3-yl)methanol
• IUPAC传统名: (1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0251293
• LogD (pH = 7.4): 2.3687873
• Log P: 2.3755212
• 摩尔折射率: 112.6191 cm^3
• 极化性: 44.24984 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: 2.24
• LOG S: -2.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7