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

• ChemBase编号: 552120
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C24H25N3O2/c1-17-15-22(25-26(17)2)24(29)27-14-6-9-21(16-27)23(28)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,21H,6,9,14,16H2,1-2H3
• InChIKey: GUZNLGOKVMNWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.382236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9149885
• LogD (pH = 7.4): 3.9149923
• Log P: 3.9149926
• 摩尔折射率: 125.7921 cm^3
• 极化性: 44.430553 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: 3.74
• LOG S: -5.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4