1-(5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 444114
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C19H18F3N3O3/c1-11(26)15-9-16(24-23-15)18(28)25-8-2-3-13(10-25)17(27)12-4-6-14(7-5-12)19(20,21)22/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,24)
• InChIKey: OSDISCYSNZYIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-[5-({3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.8374715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2980833
• LogD (pH = 7.4): 2.1686916
• Log P: 2.300027
• 摩尔折射率: 96.5442 cm^3
• 极化性: 34.911655 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.63
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4