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

• ChemBase编号: 859285
• 分子式: C23H25F3N4O2
• 平均质量: 446.4654096
• 单一同位素质量: 446.19296072
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N4O2/c1-31-20-7-3-5-18(13-20)15-29-8-10-30(11-9-29)16-22-27-21(28-32-22)14-17-4-2-6-19(12-17)23(24,25)26/h2-7,12-13H,8-11,14-16H2,1H3
• InChIKey: XUYTULGSHCDJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(3-methoxybenzyl)-4-({3-[3-(trifluoromethyl)benzyl]-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): 2.7397113
• LogD (pH = 7.4): 4.232292
• Log P: 4.445543
• 摩尔折射率: 116.9897 cm^3
• 极化性: 43.29145 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.08
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6