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

• ChemBase编号: 666463
• 分子式: C17H18F4N2O
• 平均质量: 342.3312328
• 单一同位素质量: 342.13552609
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N2O/c1-11-15(10-23-7-5-14(18)6-8-23)22-16(24-11)12-3-2-4-13(9-12)17(19,20)21/h2-4,9,14H,5-8,10H2,1H3
• InChIKey: VEMAPJZEHPQAHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2239562
• LogD (pH = 7.4): 2.8751771
• Log P: 3.2493372
• 摩尔折射率: 93.0451 cm^3
• 极化性: 30.9986 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.85
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3