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

• ChemBase编号: 769393
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(n(c(cn1)CN1CC(CCC1)CCCO)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H33N3O3S/c1-2-29(27,28)22-23-16-21(25(22)14-12-19-8-4-3-5-9-19)18-24-13-6-10-20(17-24)11-7-15-26/h3-5,8-9,16,20,26H,2,6-7,10-15,17-18H2,1H3
• InChIKey: KGDJZIMRQKDHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.785257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9304223
• LogD (pH = 7.4): 2.6314347
• Log P: 2.6543374
• 摩尔折射率: 117.5841 cm^3
• 极化性: 46.09002 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9