1-(5-methyl-1,3-oxazole-4-carbonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase编号: 586664
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-12-15(21-11-25-12)16(24)23-8-6-22(7-9-23)10-13-2-4-14(5-3-13)17(18,19)20/h2-5,11H,6-10H2,1H3
• InChIKey: NFEWQYNUQJJZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-[4-(trifluoromethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3692852
• LogD (pH = 7.4): 2.213437
• Log P: 2.2479825
• 摩尔折射率: 87.0533 cm^3
• 极化性: 31.680616 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4