2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 835216
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H31FN4O2/c1-4-21-23-15(2)20(24-21)14-25-8-9-26(17(13-25)7-10-27)12-16-5-6-18(28-3)11-19(16)22/h5-6,11,17,27H,4,7-10,12-14H2,1-3H3,(H,23,24)
• InChIKey: MZPJIWNUXOJXGA-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-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(2-fluoro-4-methoxybenzyl)-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): -0.97572577
• LogD (pH = 7.4): 1.2820902
• Log P: 1.6573926
• 摩尔折射率: 109.2623 cm^3
• 极化性: 41.956207 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: 2.82
• LOG S: -1.94
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6