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

• ChemBase编号: 695928
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCCc2ccccc2)CCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C23H31FN2O2/c1-28-22-10-9-20(23(24)16-22)17-26-14-13-25(18-21(26)11-15-27)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21,27H,5,8,11-15,17-18H2,1H3
• InChIKey: RPJVKEPYIFHZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(3-phenylpropyl)-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): 0.7045746
• LogD (pH = 7.4): 2.4430428
• Log P: 3.6341207
• 摩尔折射率: 112.1269 cm^3
• 极化性: 43.369205 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -2.32
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8