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

• ChemBase编号: 758366
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H27N3O3/c1-3-28-23(16-18(2)26-28)25(30)27-15-7-8-20(17-27)24(29)19-11-13-22(14-12-19)31-21-9-5-4-6-10-21/h4-6,9-14,16,20H,3,7-8,15,17H2,1-2H3
• InChIKey: UYBUWSGVHONVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• IUPAC传统名: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-3-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): 3.5907094
• LogD (pH = 7.4): 3.5908206
• Log P: 3.590822
• 摩尔折射率: 131.3366 cm^3
• 极化性: 45.632786 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: -5.8
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5