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

• ChemBase编号: 391769
• 分子式: C22H26F4N2O2
• 平均质量: 426.4476528
• 单一同位素质量: 426.19304096
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(C(F)(F)F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F4N2O2/c1-30-20-7-4-17(21(23)12-20)14-28-10-9-27(15-19(28)8-11-29)13-16-2-5-18(6-3-16)22(24,25)26/h2-7,12,19,29H,8-11,13-15H2,1H3
• InChIKey: PNBVIENCLINFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[4-(trifluoromethyl)benzyl]-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): 1.4863979
• LogD (pH = 7.4): 3.2208393
• Log P: 3.7787392
• 摩尔折射率: 108.7446 cm^3
• 极化性: 40.812744 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: 4.86
• LOG S: -2.37
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6