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

• ChemBase编号: 588814
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(c(cn1)CN1C(CN(CC1)c1ccccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C20H30N4O3S/c1-4-28(25,26)20-21-14-19(24(20)12-13-27-3)16-22-10-11-23(15-17(22)2)18-8-6-5-7-9-18/h5-9,14,17H,4,10-13,15-16H2,1-3H3
• InChIKey: HXSKAUHVQBGOTO-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}-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-methyl-4-phenylpiperazine
• 别名: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9745622
• LogD (pH = 7.4): 2.0797248
• Log P: 2.0812447
• 摩尔折射率: 112.4831 cm^3
• 极化性: 43.705677 Å^3
• 极化表面积: 67.67 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: 1.75
• LOG S: -1.43
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6