2-{1-[(4-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 484092
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)OC)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H31FN2O4/c1-28-21-12-18(13-22(29-2)23(21)30-3)14-25-9-10-26(20(16-25)8-11-27)15-17-4-6-19(24)7-5-17/h4-7,12-13,20,27H,8-11,14-16H2,1-3H3
• InChIKey: TWHJOGFASHVQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(3,4,5-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41391695
• LogD (pH = 7.4): 2.1164553
• Log P: 2.5855482
• 摩尔折射率: 115.6973 cm^3
• 极化性: 44.809162 Å^3
• 极化表面积: 54.4 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: 3.22
• LOG S: -1.15
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6