1-(1-methyl-1H-pyrazole-5-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 353711
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C23H23N3O2/c1-25-21(13-14-24-25)23(28)26-15-5-8-20(16-26)22(27)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-14,20H,5,8,15-16H2,1H3
• InChIKey: LUPSQEWFTBJXPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.8919 cm^3
• 极化性: 42.66368 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
• Acid pKa: 16.382345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.249567
• LogD (pH = 7.4): 3.2495818
• Log P: 3.249582

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.22