3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 776854
• 分子式: C22H26F3N3O3
• 平均质量: 437.4553496
• 单一同位素质量: 437.19262637
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H26F3N3O3/c1-14(2)18-12-19(31-27-18)21(30)28-11-3-4-15(13-28)5-10-20(29)26-17-8-6-16(7-9-17)22(23,24)25/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3,(H,26,29)
• InChIKey: XCRGKAIUPIIPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0270615
• LogD (pH = 7.4): 4.027062
• Log P: 4.027062
• 摩尔折射率: 111.7742 cm^3
• 极化性: 40.54971 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -7.25
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5