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

• ChemBase编号: 607090
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-12-16(11-25-7-5-13(6-8-25)9-17(23)26)24-18(27-12)14-3-2-4-15(10-14)19(20,21)22/h2-4,10,13H,5-9,11H2,1H3,(H2,23,26)
• InChIKey: DCBYJTNLJQWGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.845958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3795581
• LogD (pH = 7.4): 2.0639253
• Log P: 2.4949555
• 摩尔折射率: 105.7921 cm^3
• 极化性: 36.13928 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5