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

• ChemBase编号: 542761
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(n(c(cn1)CN1C(C)CCCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCCCC1C
• InChI: InChI=1S/C20H29N3O2S/c1-3-26(24,25)20-21-15-19(16-22-13-8-7-9-17(22)2)23(20)14-12-18-10-5-4-6-11-18/h4-6,10-11,15,17H,3,7-9,12-14,16H2,1-2H3
• InChIKey: ATKULDZDLCVZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7545443
• LogD (pH = 7.4): 3.2418504
• Log P: 3.253481
• 摩尔折射率: 106.4006 cm^3
• 极化性: 41.784924 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.39
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6