1-(dimethyl-1,2-oxazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 621093
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N2O2/c1-13-18(14(2)27-24-13)19(26)25-10-4-6-16(12-25)9-8-15-5-3-7-17(11-15)20(21,22)23/h3,5,7,11,16H,4,6,8-10,12H2,1-2H3
• InChIKey: CXDUJHXLHQOMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(3,5-dimethyl-4-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): 4.0828347
• LogD (pH = 7.4): 4.082844
• Log P: 4.082844
• 摩尔折射率: 97.9973 cm^3
• 极化性: 35.46011 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: 3.26
• LOG S: -4.76
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5