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

• ChemBase编号: 336906
• 分子式: C23H28F3N3O3
• 平均质量: 451.4819296
• 单一同位素质量: 451.20827643
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C23H28F3N3O3/c1-15(2)20-13-19(28-32-20)22(31)29-10-8-16(9-11-29)6-7-21(30)27-14-17-4-3-5-18(12-17)23(24,25)26/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,27,30)
• InChIKey: PJKDWZTWEZYFSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8340263
• LogD (pH = 7.4): 3.834026
• Log P: 3.8340263
• 摩尔折射率: 115.0083 cm^3
• 极化性: 42.37868 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: 3.15
• LOG S: -6.8
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6