1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 446272
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H18F3N3O2/c1-23-15(8-9-22-23)17(26)24-10-2-3-13(11-24)16(25)12-4-6-14(7-5-12)18(19,20)21/h4-9,13H,2-3,10-11H2,1H3
• InChIKey: MKCBZXCHVCFBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.349823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.48019
• LogD (pH = 7.4): 2.4802048
• Log P: 2.480205
• 摩尔折射率: 101.7294 cm^3
• 极化性: 32.86858 Å^3
• 极化表面积: 55.2 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: 2.6
• LOG S: -4.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3