3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-ethylfuran-2-yl)methyl]piperidine

• ChemBase编号: 536103
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: c1(c(C2CN(Cc3oc(cc3)CC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H23F2N3O/c1-2-15-8-9-16(27-15)13-26-10-4-5-14(12-26)21-17(11-24-25-21)20-18(22)6-3-7-19(20)23/h3,6-9,11,14H,2,4-5,10,12-13H2,1H3,(H,24,25)
• InChIKey: HCIFUPJZSKNYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-ethylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(5-ethylfuran-2-yl)methyl]piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-ethyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.244415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9561008
• LogD (pH = 7.4): 2.6038709
• Log P: 4.0885797
• 摩尔折射率: 102.563 cm^3
• 极化性: 39.23307 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.71
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4