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

• ChemBase编号: 840917
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(ccc(c2)C)C)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H24N6O/c1-15-6-7-16(2)19(13-15)23-21(28)26-11-8-17(9-12-26)27-14-20(24-25-27)18-5-3-4-10-22-18/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3,(H,23,28)
• InChIKey: TVLJUMZJEYTRMT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.409719
• LogD (pH = 7.4): 3.4097254
• Log P: 3.409726
• 摩尔折射率: 120.4902 cm^3
• 极化性: 42.10199 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: 1.42
• LOG S: -3.16
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3