1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase编号: 665667
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c1(nn(c(c1)C)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)c1nn(c(c1)C)C
• InChI: InChI=1S/C24H24FN3O2/c1-16-13-22(26-27(16)2)24(30)28-12-6-9-19(15-28)23(29)18-10-11-20(21(25)14-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19H,6,9,12,15H2,1-2H3
• InChIKey: IEPNBSPFNGVUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: {1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.217463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0576906
• LogD (pH = 7.4): 4.0576944
• Log P: 4.0576944
• 摩尔折射率: 126.0085 cm^3
• 极化性: 44.066196 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -6.32
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4