2-(5-methyl-1,2-oxazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 706960
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(noc(c1)C)C1N(Cc2ccc(OC(F)(F)F)cc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-12-10-15(21-24-12)16-4-2-3-9-22(16)11-13-5-7-14(8-6-13)23-17(18,19)20/h5-8,10,16H,2-4,9,11H2,1H3
• InChIKey: RNGCOODSDWGRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-[4-(trifluoromethoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1796803
• LogD (pH = 7.4): 4.6041436
• Log P: 4.778128
• 摩尔折射率: 80.2404 cm^3
• 极化性: 31.305632 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.63
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5