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

• ChemBase编号: 658658
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccccc1OCC
• InChI: InChI=1S/C23H31FN2O3/c1-3-29-23-7-5-4-6-19(23)15-25-11-12-26(20(17-25)10-13-27)16-18-8-9-21(28-2)14-22(18)24/h4-9,14,20,27H,3,10-13,15-17H2,1-2H3
• InChIKey: FQUAEHOJAJZRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethoxyphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethoxyphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-ethoxybenzyl)-1-(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): 1.030418
• LogD (pH = 7.4): 2.6986485
• Log P: 3.1000273
• 摩尔折射率: 113.9827 cm^3
• 极化性: 44.118958 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -1.85
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6