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

• ChemBase编号: 557292
• 分子式: C18H17F3N2O2S
• 平均质量: 382.3999896
• 单一同位素质量: 382.09628345
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H17F3N2O2S/c1-11-16(26-10-22-11)17(25)23-7-3-5-13(9-23)15(24)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,10,13H,3,5,7,9H2,1H3
• InChIKey: DNOCOUFPYQBHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.25408
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.054932
• LogD (pH = 7.4): 3.0549462
• Log P: 3.0549462
• 摩尔折射率: 92.5325 cm^3
• 极化性: 33.888466 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.47
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3