3-ethyl-N,5-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 446022
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C23H30F3N3O2/c1-4-20-21(16(2)31-27-20)22(30)28(3)15-18-9-12-29(13-10-18)11-8-17-6-5-7-19(14-17)23(24,25)26/h5-7,14,18H,4,8-13,15H2,1-3H3
• InChIKey: OGPXQQLMECWJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87182015
• LogD (pH = 7.4): 2.4888496
• Log P: 4.0456405
• 摩尔折射率: 116.3503 cm^3
• 极化性: 42.453247 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: 3.66
• LOG S: -5.11
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6