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

• ChemBase编号: 353980
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: c1(CC(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-16-21(17(2)31-27-16)14-22(30)28(3)15-19-8-11-29(12-9-19)10-7-18-5-4-6-20(13-18)23(24,25)26/h4-6,13,19H,7-12,14-15H2,1-3H3
• InChIKey: KQCQPPUBNFPGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15140906
• LogD (pH = 7.4): 1.7684785
• Log P: 3.3252702
• 摩尔折射率: 115.7748 cm^3
• 极化性: 42.649704 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7