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

• ChemBase编号: 670879
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3nc(no3)C)CCCC2)cc1
• Canonical SMILES: Cc1noc(n1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O2/c1-14-12-15(2)27(24-14)18-9-7-17(8-10-18)23-21(28)19-6-4-5-11-26(19)13-20-22-16(3)25-29-20/h7-10,12,19H,4-6,11,13H2,1-3H3,(H,23,28)
• InChIKey: IRVJKZJQVHUUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.382708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3785872
• LogD (pH = 7.4): 2.7328992
• Log P: 2.7399192
• 摩尔折射率: 113.5203 cm^3
• 极化性: 42.282093 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.72
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5