1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 507546
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H19F3N2O3/c1-11-16(12(2)27-23-11)18(26)24-8-4-6-14(10-24)17(25)13-5-3-7-15(9-13)19(20,21)22/h3,5,7,9,14H,4,6,8,10H2,1-2H3
• InChIKey: YUFUWMNVCBOBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.254425
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8278115
• LogD (pH = 7.4): 2.8278205
• Log P: 2.8278208
• 摩尔折射率: 94.1317 cm^3
• 极化性: 33.856277 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: 3.01
• LOG S: -4.86
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3