1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase编号: 633134
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H24FN3O2/c26-21-14-17(11-12-19(21)16-6-2-1-3-7-16)24(30)18-8-5-13-29(15-18)25(31)23-20-9-4-10-22(20)27-28-23/h1-3,6-7,11-12,14,18H,4-5,8-10,13,15H2,(H,27,28)
• InChIKey: XRJAXKPAHUNPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: (2-fluoro-4-biphenylyl)[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 13.942643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5062323
• LogD (pH = 7.4): 4.506236
• Log P: 4.506236
• 摩尔折射率: 118.5555 cm^3
• 极化性: 45.181683 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.81
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4