2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 508262
• 分子式: C21H24F4N2O2
• 平均质量: 412.4210728
• 单一同位素质量: 412.1773909
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H24F4N2O2/c1-29-16-3-2-14(20(24)10-16)11-27-8-7-26(12-15(27)6-9-28)13-17-18(22)4-5-19(23)21(17)25/h2-5,10,15,28H,6-9,11-13H2,1H3
• InChIKey: XMRAPIHCIPJORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(2,3,6-trifluorobenzyl)-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): 2.068344
• LogD (pH = 7.4): 3.2433472
• Log P: 3.3289967
• 摩尔折射率: 103.4201 cm^3
• 极化性: 38.900032 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: 4.34
• LOG S: -2.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6