1-(5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 484220
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-8-2-3-13(11-24)4-5-14-6-7-15(20)9-16(14)21/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,22,23)
• InChIKey: HFMDZCBJGVZHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-[5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.8378663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9606636
• LogD (pH = 7.4): 2.8313723
• Log P: 2.9626052
• 摩尔折射率: 94.8689 cm^3
• 极化性: 34.83386 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.41
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5