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

• ChemBase编号: 453187
• 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(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H25N5O/c1-16-7-6-10-20(17(16)2)23-22(28)26-13-11-19(12-14-26)27-15-21(24-25-27)18-8-4-3-5-9-18/h3-10,15,19H,11-14H2,1-2H3,(H,23,28)
• InChIKey: GENXKJDLHOKCCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6146755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.241547
• LogD (pH = 7.4): 4.2415476
• Log P: 4.241548
• 摩尔折射率: 123.0191 cm^3
• 极化性: 43.003155 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3