1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one

• ChemBase编号: 391814
• 分子式: C19H16F3N5O2
• 平均质量: 403.3578496
• 单一同位素质量: 403.12560944
• SMILES: n1c(noc1c1cnc(N2CC(=O)N(CC2)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5O2/c1-26-7-8-27(11-16(26)28)15-6-5-13(10-23-15)18-24-17(25-29-18)12-3-2-4-14(9-12)19(20,21)22/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: XXKXAQOOGOGQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one
• 别名: 1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.545815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6361897
• LogD (pH = 7.4): 3.7026496
• Log P: 3.7035697
• 摩尔折射率: 121.4769 cm^3
• 极化性: 37.026566 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.56
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3