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

• ChemBase编号: 831133
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(C(=O)C)CCC1)CCc1ccccc1
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H31N3O3S/c1-17(2)29(27,28)22-23-14-21(16-24-12-7-10-20(15-24)18(3)26)25(22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14,17,20H,7,10-13,15-16H2,1-3H3
• InChIKey: QDMNKWCQPGDFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.833326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9523573
• LogD (pH = 7.4): 3.1114898
• Log P: 3.1139476
• 摩尔折射率: 115.9546 cm^3
• 极化性: 45.544163 Å^3
• 极化表面积: 72.27 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: 3.05
• LOG S: -1.66
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7