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

• ChemBase编号: 658679
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c1-12-16(11-24-7-3-4-13(9-22)10-24)23-17(25-12)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,13H,3-4,7,10-11H2,1H3
• InChIKey: CEJPRZBKEJHBBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.929521
• LogD (pH = 7.4): 3.3190339
• Log P: 3.327153
• 摩尔折射率: 98.2201 cm^3
• 极化性: 32.91354 Å^3
• 极化表面积: 53.06 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: 3.34
• LOG S: -3.86
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 3