3-[2-(2-fluorophenyl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 668842
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H24FN3O/c24-21-6-2-1-5-18(21)8-7-17-4-3-15-27(16-17)23(28)20-11-9-19(10-12-20)22-13-14-25-26-22/h1-2,5-6,9-14,17H,3-4,7-8,15-16H2,(H,25,26)
• InChIKey: SSJGGNVNTBNPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9893312
• LogD (pH = 7.4): 4.989478
• Log P: 4.98948
• 摩尔折射率: 109.5084 cm^3
• 极化性: 42.249367 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: 3.86
• LOG S: -5.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5