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

• ChemBase编号: 786884
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1nccn1CC
• InChI: InChI=1S/C20H29FN4O2/c1-3-24-8-7-22-20(24)15-23-9-10-25(17(14-23)6-11-26)13-16-4-5-18(27-2)12-19(16)21/h4-5,7-8,12,17,26H,3,6,9-11,13-15H2,1-2H3
• InChIKey: QSAFDORSSFGAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-fluoro-4-methoxybenzyl)-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): -0.3819199
• LogD (pH = 7.4): 1.284081
• Log P: 1.4360712
• 摩尔折射率: 104.698 cm^3
• 极化性: 40.190712 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: 2.35
• LOG S: -1.21
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6