2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 754059
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1nccn1CC
• InChI: InChI=1S/C22H34N4O2/c1-5-25-10-9-23-22(25)16-24-11-12-26(20(15-24)8-13-27)14-19-6-7-21(28-4)18(3)17(19)2/h6-7,9-10,20,27H,5,8,11-16H2,1-4H3
• InChIKey: FEQALAXBUNAZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59466827
• LogD (pH = 7.4): 1.5559255
• Log P: 2.3202121
• 摩尔折射率: 114.564 cm^3
• 极化性: 44.059376 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 2.97
• LOG S: -1.99
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6