3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 490235
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: N1(C(=O)c2n[nH]cc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H19F2N3O/c18-14-4-1-5-15(19)13(14)7-6-12-3-2-10-22(11-12)17(23)16-8-9-20-21-16/h1,4-5,8-9,12H,2-3,6-7,10-11H2,(H,20,21)
• InChIKey: JMHPXJVEPQNKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.321402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4849484
• LogD (pH = 7.4): 3.4844403
• Log P: 3.4849567
• 摩尔折射率: 84.5886 cm^3
• 极化性: 31.060736 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: 1.95
• LOG S: -3.19
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4