2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 731279
• 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(cc2)F)OC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H31FN2O4/c1-28-20-10-18(11-21(13-20)29-2)15-26-8-7-25(16-19(26)6-9-27)14-17-4-5-22(24)23(12-17)30-3/h4-5,10-13,19,27H,6-9,14-16H2,1-3H3
• InChIKey: DTGIUVJLLXMWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(4-fluoro-3-methoxybenzyl)-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): 0.46520987
• LogD (pH = 7.4): 2.1513507
• Log P: 2.5855482
• 摩尔折射率: 115.6973 cm^3
• 极化性: 44.805912 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: 3.79
• LOG S: -1.18
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6