2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 820349
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C23H36N4O2/c1-6-23-24-18(4)21(25-23)15-26-10-11-27(20(14-26)9-12-28)13-19-7-8-22(29-5)17(3)16(19)2/h7-8,20,28H,6,9-15H2,1-5H3,(H,24,25)
• InChIKey: GCIHNWYLRCFDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.4485445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0833168
• LogD (pH = 7.4): 1.5776974
• Log P: 2.5415335
• 摩尔折射率: 119.1283 cm^3
• 极化性: 45.828255 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -2.71
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6