1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 725145
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H17F3N2O3/c1-11-16(26-10-22-11)17(25)23-8-2-3-13(9-23)15(24)12-4-6-14(7-5-12)18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3
• InChIKey: LLFDTLZJIHUDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.349487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1256063
• LogD (pH = 7.4): 2.1256065
• Log P: 2.1256065
• 摩尔折射率: 88.1269 cm^3
• 极化性: 32.118694 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.14
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3