1-(1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 335836
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(n(c(cn1)CN1CC(C(=O)CC)CCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCC(=O)C1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H31N3O3S/c1-3-21(26)19-11-8-13-24(16-19)17-20-15-23-22(29(27,28)4-2)25(20)14-12-18-9-6-5-7-10-18/h5-7,9-10,15,19H,3-4,8,11-14,16-17H2,1-2H3
• InChIKey: WDBPKLHUIFWRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(1-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}piperidin-3-yl)propan-1-one
• 别名: 1-(1-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.03089
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0530336
• LogD (pH = 7.4): 3.2426763
• Log P: 3.2457192
• 摩尔折射率: 116.2457 cm^3
• 极化性: 45.544228 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.05
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7