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

• ChemBase编号: 592007
• 分子式: C18H14F3N5O2
• 平均质量: 389.3312696
• 单一同位素质量: 389.10995937
• SMILES: n1c(noc1c1cnc(N2CC(=O)NCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F3N5O2/c19-18(20,21)13-3-1-2-11(8-13)16-24-17(28-25-16)12-4-5-14(23-9-12)26-7-6-22-15(27)10-26/h1-5,8-9H,6-7,10H2,(H,22,27)
• InChIKey: KJRNYNJVYYETQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one
• IUPAC传统名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one
• 别名: 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: 13.617663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4005778
• LogD (pH = 7.4): 3.467062
• Log P: 3.4679828
• 摩尔折射率: 116.5802 cm^3
• 极化性: 35.20808 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.54
• LOG S: -4.53
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3