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

• ChemBase编号: 724524
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O2/c1-2-16-12-18(27-24-16)19(26)25-11-5-6-14(13-25)9-10-15-7-3-4-8-17(15)20(21,22)23/h3-4,7-8,12,14H,2,5-6,9-11,13H2,1H3
• InChIKey: YBRZDLNYVISQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(3-ethyl-5-isoxazolyl)carbonyl]-3-{2-[2-(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): 4.5038185
• LogD (pH = 7.4): 4.5038195
• Log P: 4.5038195
• 摩尔折射率: 97.352 cm^3
• 极化性: 35.53554 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.65
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6