1-(3-methyl-1,2-oxazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 577967
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c1-13-10-17(26-23-13)18(25)24-9-3-5-15(12-24)8-7-14-4-2-6-16(11-14)19(20,21)22/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3
• InChIKey: HGEXPRYZWGKMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1,2-oxazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(3-methyl-1,2-oxazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(3-methyl-5-isoxazolyl)carbonyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8032825
• LogD (pH = 7.4): 3.8032837
• Log P: 3.8032837
• 摩尔折射率: 92.7251 cm^3
• 极化性: 33.717045 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5