1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-phenylethyl)piperidine

• ChemBase编号: 585663
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(n(c(cn1)CN1CCC(CCc2ccccc2)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-17-21(25(22)15-16-28-2)18-24-13-11-20(12-14-24)10-9-19-7-5-4-6-8-19/h4-8,17,20H,3,9-16,18H2,1-2H3
• InChIKey: NOBLOIIEFXNWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-phenylethyl)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(2-phenylethyl)piperidine
• 别名: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-phenylethyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6008394
• LogD (pH = 7.4): 3.0756228
• Log P: 3.0867565
• 摩尔折射率: 117.5033 cm^3
• 极化性: 46.163303 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 3.55
• LOG S: -2.56
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8