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

• ChemBase编号: 427419
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(F)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O2/c1-2-27-22-9-4-3-7-19(22)16-25-12-11-24(17-21(25)10-13-26)15-18-6-5-8-20(23)14-18/h3-9,14,21,26H,2,10-13,15-17H2,1H3
• InChIKey: CBBWPBLCYBNJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(3-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9687766
• LogD (pH = 7.4): 2.7025244
• Log P: 3.2576988
• 摩尔折射率: 107.5195 cm^3
• 极化性: 41.60075 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -1.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6