1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 342953
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(no1)C)C1N(C(=O)c2ccc(n3nc(cc3C)C)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-12-14(2)25(22-13)17-9-7-16(8-10-17)20(26)24-11-5-4-6-18(24)19-21-15(3)23-27-19/h7-10,12,18H,4-6,11H2,1-3H3
• InChIKey: IQFIKQJFFURQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7669752
• LogD (pH = 7.4): 2.768273
• Log P: 2.7682896
• 摩尔折射率: 104.1001 cm^3
• 极化性: 38.713383 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3