3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 464479
• 分子式: C22H27F3N2O2
• 平均质量: 408.4571896
• 单一同位素质量: 408.20246277
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N2O2/c1-14(2)11-20(28)17-5-4-10-27(12-17)13-19-15(3)29-21(26-19)16-6-8-18(9-7-16)22(23,24)25/h6-9,14,17H,4-5,10-13H2,1-3H3
• InChIKey: LBPFLZFQZIQGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3-piperidinyl]-1-butanone

理论计算性质

Provided by Chembridge

• Log P: 4.88
• LOG S: -5.33
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 116.5684 cm^3
• 极化性: 40.455822 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 19.214935
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1652784
• LogD (pH = 7.4): 4.7448483
• Log P: 5.030953