1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 502783
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H20FN3O/c19-17-6-4-15(5-7-17)16-8-10-22(11-9-16)18(23)3-1-2-14-12-20-21-13-14/h4-8,12-13H,1-3,9-11H2,(H,20,21)
• InChIKey: OBWSDXIXYPILRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-(4-fluorophenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7475336
• LogD (pH = 7.4): 2.7476754
• Log P: 2.7476773
• 摩尔折射率: 89.5686 cm^3
• 极化性: 33.269024 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5