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

• ChemBase编号: 392563
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H31FN2O3/c1-3-29-22-7-5-4-6-19(22)16-26-12-11-25(17-20(26)10-13-27)15-18-8-9-21(24)23(14-18)28-2/h4-9,14,20,27H,3,10-13,15-17H2,1-2H3
• InChIKey: ZKJBHULOYRHTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(4-fluoro-3-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): 0.88199157
• LogD (pH = 7.4): 2.5978954
• Log P: 3.1000273
• 摩尔折射率: 113.9827 cm^3
• 极化性: 44.11949 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: 4.23
• LOG S: -1.13
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6