1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 579369
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-2-27-17-22(15-25-27)24(29)26-14-6-9-21(16-26)23(28)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,17,21H,2,6,9,14,16H2,1H3
• InChIKey: HBKKTQMBXIWQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.38293
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6863759
• LogD (pH = 7.4): 3.6863885
• Log P: 3.6863887
• 摩尔折射率: 125.763 cm^3
• 极化性: 44.506855 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.6
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4