2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 370869
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C22H28N4OS/c1-18-4-2-5-19(14-18)26-9-8-23-22(26)17-24-10-11-25(20(15-24)7-12-27)16-21-6-3-13-28-21/h2-6,8-9,13-14,20,27H,7,10-12,15-17H2,1H3
• InChIKey: VNFBNOAWOXFKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4948079
• LogD (pH = 7.4): 2.4865077
• Log P: 3.1784937
• 摩尔折射率: 125.2978 cm^3
• 极化性: 45.1033 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 3.66
• LOG S: -2.16
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7