N-(2,5-dimethylphenyl)-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 459954
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)Nc2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(CC1)n1nnc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H24N6O/c1-15-5-6-16(2)19(12-15)23-21(28)26-10-7-18(8-11-26)27-14-20(24-25-27)17-4-3-9-22-13-17/h3-6,9,12-14,18H,7-8,10-11H2,1-2H3,(H,23,28)
• InChIKey: IJRZPOBNQKLZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2,5-dimethylphenyl)-4-[4-(3-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6044855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0095031
• LogD (pH = 7.4): 3.0236907
• Log P: 3.0238755
• 摩尔折射率: 120.8622 cm^3
• 极化性: 42.096447 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3