1-(cyclopent-1-ene-1-carbonyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 337085
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: c1(c(C2CN(C(=O)C3=CCCC3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3O/c21-17-8-7-14(10-18(17)22)16-11-23-24-19(16)15-6-3-9-25(12-15)20(26)13-4-1-2-5-13/h4,7-8,10-11,15H,1-3,5-6,9,12H2,(H,23,24)
• InChIKey: YPFQMZJSCFZBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.085115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3279245
• LogD (pH = 7.4): 3.3279908
• Log P: 3.3279915
• 摩尔折射率: 97.6341 cm^3
• 极化性: 37.162804 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3