2-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 600039
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(CCC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C22H34N4O2/c1-18(2)8-11-25-14-13-24(16-20(25)9-15-27)17-22-23-10-12-26(22)19-4-6-21(28-3)7-5-19/h4-7,10,12,18,20,27H,8-9,11,13-17H2,1-3H3
• InChIKey: KPEDHAPTJMPOKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9233682
• LogD (pH = 7.4): 0.9393371
• Log P: 2.4809647
• 摩尔折射率: 123.6395 cm^3
• 极化性: 44.98194 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -1.73
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7