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

• ChemBase编号: 717424
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O2/c1-26-21-7-3-5-18(13-21)15-24-10-9-23(16-20(24)8-11-25)14-17-4-2-6-19(22)12-17/h2-7,12-13,20,25H,8-11,14-16H2,1H3
• InChIKey: NJMOBYINFGFDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-1-(3-methoxybenzyl)-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): 0.46647748
• LogD (pH = 7.4): 2.2267904
• Log P: 2.9008908
• 摩尔折射率: 102.7709 cm^3
• 极化性: 39.75863 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -1.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6