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

• ChemBase编号: 706055
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(c3noc(c3)C)CCCC2)cc1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-12-15(2)25(22-14)18-9-7-17(8-10-18)21(26)24-11-5-4-6-20(24)19-13-16(3)27-23-19/h7-10,12-13,20H,4-6,11H2,1-3H3
• InChIKey: XQBDUOVJFXJKBD-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-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1190467
• LogD (pH = 7.4): 3.1203458
• Log P: 3.1203623
• 摩尔折射率: 105.6021 cm^3
• 极化性: 39.57752 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.69
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3