3-benzoyl-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 777628
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)c1ccccc1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-25-21(17-9-4-2-5-10-17)15-20(24-25)23(28)26-14-8-13-19(16-26)22(27)18-11-6-3-7-12-18/h2-7,9-12,15,19H,8,13-14,16H2,1H3
• InChIKey: IHBRKRFIGJNUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-benzoyl-1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidine
• 别名: {1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.389399
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.635431
• LogD (pH = 7.4): 3.6354322
• Log P: 3.6354322
• 摩尔折射率: 120.5199 cm^3
• 极化性: 42.663982 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.65
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4