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

• ChemBase编号: 519421
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H24FN3O2/c1-2-28-16-20(14-26-28)24(30)27-12-6-9-19(15-27)23(29)18-10-11-21(22(25)13-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,16,19H,2,6,9,12,15H2,1H3
• InChIKey: MZHWFSDSAIPGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: {1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.218157
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8290777
• LogD (pH = 7.4): 3.8290906
• Log P: 3.8290906
• 摩尔折射率: 125.9794 cm^3
• 极化性: 44.14075 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: 4.22
• LOG S: -6.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4