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

• ChemBase编号: 443488
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C22H28F2N2O3/c1-28-19-5-3-16(21(23)11-19)13-25-8-9-26(18(15-25)7-10-27)14-17-4-6-20(29-2)12-22(17)24/h3-6,11-12,18,27H,7-10,13-15H2,1-2H3
• InChIKey: PPFKXYKSKDBMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-bis[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1,4-bis[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1,4-bis(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): 1.2117933
• LogD (pH = 7.4): 2.6844456
• Log P: 2.8859215
• 摩尔折射率: 109.4505 cm^3
• 极化性: 41.965973 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -1.47
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6