3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 519864
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-26-14-19-9-8-18(27-19)13-25-10-2-3-16(12-25)21-20(11-23-24-21)15-4-6-17(22)7-5-15/h4-9,11,16H,2-3,10,12-14H2,1H3,(H,23,24)
• InChIKey: MARHISSWMLSJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{[5-(methoxymethyl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.445266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08083842
• LogD (pH = 7.4): 1.58718
• Log P: 3.0195718
• 摩尔折射率: 104.1175 cm^3
• 极化性: 40.323193 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.04
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5