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

• ChemBase编号: 844961
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(c(C2CN(Cc3oc(cc3)CC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O/c1-2-18-8-9-19(26-18)14-25-10-4-6-16(13-25)21-20(12-23-24-21)15-5-3-7-17(22)11-15/h3,5,7-9,11-12,16H,2,4,6,10,13-14H2,1H3,(H,23,24)
• InChIKey: QLCWYYZANVGWCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.73001224
• LogD (pH = 7.4): 2.309166
• Log P: 3.9458776
• 摩尔折射率: 102.3466 cm^3
• 极化性: 39.56492 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.75
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4