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

• ChemBase编号: 388216
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H27N3O3/c1-3-20-16-23(27(2)26-20)25(30)28-15-7-8-19(17-28)24(29)18-11-13-22(14-12-18)31-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3
• InChIKey: AGNPSIZZBNANEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.497395
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9344556
• LogD (pH = 7.4): 3.9345486
• Log P: 3.9345498
• 摩尔折射率: 131.2149 cm^3
• 极化性: 45.63259 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5