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

• ChemBase编号: 547294
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C23H31FN2O4/c1-28-20-4-5-23(24)18(12-20)15-25-7-8-26(19(16-25)6-9-27)14-17-10-21(29-2)13-22(11-17)30-3/h4-5,10-13,19,27H,6-9,14-16H2,1-3H3
• InChIKey: PBGITDJTIKUAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(2-fluoro-5-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): 0.6101411
• LogD (pH = 7.4): 2.2407618
• Log P: 2.5855482
• 摩尔折射率: 115.6973 cm^3
• 极化性: 44.805244 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: 3.99
• LOG S: -1.61
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6