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

• ChemBase编号: 845103
• 分子式: C20H21F3N4OS
• 平均质量: 422.4671496
• 单一同位素质量: 422.13881697
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(Cc2sccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCN(CC1)Cc1cccs1)(F)F
• InChI: InChI=1S/C20H21F3N4OS/c21-20(22,23)16-4-1-3-15(11-16)12-18-24-19(28-25-18)14-27-8-6-26(7-9-27)13-17-5-2-10-29-17/h1-5,10-11H,6-9,12-14H2
• InChIKey: MLDBRNJTRCXZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5763493
• LogD (pH = 7.4): 4.2092915
• Log P: 4.5527244
• 摩尔折射率: 107.4164 cm^3
• 极化性: 39.49529 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6