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

• ChemBase编号: 634712
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H22F3N3O3/c1-13-18(29-12-24-13)19(28)26-10-2-3-14(11-26)4-9-17(27)25-16-7-5-15(6-8-16)20(21,22)23/h5-8,12,14H,2-4,9-11H2,1H3,(H,25,27)
• InChIKey: LRSNRHSZJCGLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(4-methyl-1,3-oxazol-5-yl)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): 2.3608856
• LogD (pH = 7.4): 2.3608859
• Log P: 2.3608859
• 摩尔折射率: 101.8402 cm^3
• 极化性: 36.918507 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.08
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5