3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 775390
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: C(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)c1c[nH]nc1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H19F2N3O/c18-15-6-5-12(8-16(15)19)3-4-13-2-1-7-22(11-13)17(23)14-9-20-21-10-14/h5-6,8-10,13H,1-4,7,11H2,(H,20,21)
• InChIKey: BEUKIWNGYMAXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.972832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.099073
• LogD (pH = 7.4): 3.097955
• Log P: 3.0991063
• 摩尔折射率: 84.9606 cm^3
• 极化性: 31.051733 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4