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

• ChemBase编号: 578545
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(CC2CC2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCN(CC1)CC1CC1)(F)F
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)16-3-1-2-15(10-16)11-17-23-18(27-24-17)13-26-8-6-25(7-9-26)12-14-4-5-14/h1-3,10,14H,4-9,11-13H2
• InChIKey: PMKDSYYWUBATHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(cyclopropylmethyl)-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): 0.99417233
• LogD (pH = 7.4): 2.7853959
• Log P: 3.6692455
• 摩尔折射率: 97.8559 cm^3
• 极化性: 36.020542 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: 3.61
• LOG S: -2.75
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6