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

• ChemBase编号: 762251
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C23H31FN2O4/c1-28-21-9-6-18(22(29-2)23(21)30-3)15-25-11-12-26(20(16-25)10-13-27)14-17-4-7-19(24)8-5-17/h4-9,20,27H,10-16H2,1-3H3
• InChIKey: NDZIXFTZRHNKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(2,3,4-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): 0.49918765
• LogD (pH = 7.4): 2.1735184
• Log P: 2.5855482
• 摩尔折射率: 115.6973 cm^3
• 极化性: 44.80937 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: -1.91
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6