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

• ChemBase编号: 418506
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-3-22-17(2)23(27-26-22)25(30)28-15-7-8-19(16-28)24(29)18-11-13-21(14-12-18)31-20-9-5-4-6-10-20/h4-6,9-14,19H,3,7-8,15-16H2,1-2H3,(H,26,27)
• InChIKey: IMQVKFJEYAKVPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3241816
• LogD (pH = 7.4): 4.324273
• Log P: 4.324295
• 摩尔折射率: 121.0401 cm^3
• 极化性: 45.63638 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.11
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5