2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 579581
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H27N3O3/c1-18-15-19(2)28(26-18)17-24(29)27-14-6-7-21(16-27)25(30)20-10-12-23(13-11-20)31-22-8-4-3-5-9-22/h3-5,8-13,15,21H,6-7,14,16-17H2,1-2H3
• InChIKey: LVZGQONJUIMJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.501692
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3314571
• LogD (pH = 7.4): 3.3339427
• Log P: 3.3339746
• 摩尔折射率: 130.6886 cm^3
• 极化性: 45.843533 Å^3
• 极化表面积: 64.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.37
• 极化表面积: 64.43 Å^2