1-{5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 464635
• 分子式: C24H22FN3O3
• 平均质量: 419.4481832
• 单一同位素质量: 419.1645198
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C24H22FN3O3/c1-15(29)21-13-22(27-26-21)24(31)28-11-5-8-18(14-28)23(30)17-9-10-19(20(25)12-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H,26,27)
• InChIKey: BKGPHLMUNOWDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-[5-({3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• 摩尔折射率: 115.9231 cm^3
• 极化性: 44.294247 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.8374715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2101622
• LogD (pH = 7.4): 3.0807705
• Log P: 3.2121058

Provided by Chembridge

• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.58