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

• ChemBase编号: 654547
• 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)C2CCN(Cc3nc(no3)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O2/c1-14-12-15(2)27(24-14)19-6-4-18(5-7-19)23-21(28)17-8-10-26(11-9-17)13-20-22-16(3)25-29-20/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,28)
• InChIKey: MEDWTTBDVIAKJA-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-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8998278
• LogD (pH = 7.4): 2.187354
• Log P: 2.3037167
• 摩尔折射率: 113.9303 cm^3
• 极化性: 42.282204 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: 2.19
• LOG S: -3.95
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5