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

• ChemBase编号: 417963
• 分子式: C23H28F3N3O3
• 平均质量: 451.4819296
• 单一同位素质量: 451.20827643
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cc(C(F)(F)F)ccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O3/c1-3-19-21(15(2)32-28-19)22(31)29-11-9-16(10-12-29)7-8-20(30)27-14-17-5-4-6-18(13-17)23(24,25)26/h4-6,13,16H,3,7-12,14H2,1-2H3,(H,27,30)
• InChIKey: PREKVTBFLFVDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3925798
• LogD (pH = 7.4): 3.3925865
• Log P: 3.3925867
• 摩尔折射率: 115.6031 cm^3
• 极化性: 42.30173 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 3.02
• LOG S: -6.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6