1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 403784
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-3-7-18(24)23-10-8-14(9-11-23)19-17(13-21-22-19)15-5-4-6-16(20)12-15/h4-6,12-14H,2-3,7-11H2,1H3,(H,21,22)
• InChIKey: JTJBUJCZSQGDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pentan-1-one
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-pentanoylpiperidine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2140188
• LogD (pH = 7.4): 3.214084
• Log P: 3.2140849
• 摩尔折射率: 93.8683 cm^3
• 极化性: 36.627007 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: 3.95
• LOG S: -4.97
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5