N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 468552
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-18(17-12-25(24-23-17)11-14-5-4-8-20-9-14)21-10-16-13-27-19(22-16)15-6-2-1-3-7-15/h1-3,6-7,12-14,20H,4-5,8-11H2,(H,21,26)
• InChIKey: WSRWAIRUYPDWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.502887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8320543
• LogD (pH = 7.4): -1.3596098
• Log P: 1.2069852
• 摩尔折射率: 121.6985 cm^3
• 极化性: 38.572174 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.46
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6