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

• ChemBase编号: 577440
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-13-17(12-26-8-6-14(7-9-26)10-18(27)24-2)25-19(28-13)15-4-3-5-16(11-15)20(21,22)23/h3-5,11,14H,6-10,12H2,1-2H3,(H,24,27)
• InChIKey: SLQXYUROSKMOSU-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.48615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60323423
• LogD (pH = 7.4): 2.2876012
• Log P: 2.7186315
• 摩尔折射率: 110.6888 cm^3
• 极化性: 37.9627 Å^3

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.57