1-[(2-methoxyphenyl)methyl]-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase编号: 495279
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: n1c(noc1CN1CCN(Cc2c(OC)cccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c1-30-19-5-3-2-4-17(19)14-28-10-12-29(13-11-28)15-20-26-21(27-31-20)16-6-8-18(9-7-16)22(23,24)25/h2-9H,10-15H2,1H3
• InChIKey: ZZUIWBYXPIMMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2-methoxybenzyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8564801
• LogD (pH = 7.4): 4.2995763
• Log P: 4.482765
• 摩尔折射率: 123.0545 cm^3
• 极化性: 42.191402 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.04
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5