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

• ChemBase编号: 381566
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)Nc2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-16-8-9-17(2)20(14-16)23-22(28)26-12-10-19(11-13-26)27-15-21(24-25-27)18-6-4-3-5-7-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,23,28)
• InChIKey: IBTQNRORVDIFJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.2415476
• Log P: 4.241548
• 摩尔折射率: 123.0191 cm^3
• 极化性: 43.002914 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.6044855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.241547

Provided by Chembridge

• Log P: 2.53
• LOG S: -4.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1