4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 820750
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2c(ccc(c2)C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H30N6O/c1-14-6-7-15(2)17(12-14)21-20(27)26-10-8-16(9-11-26)19-23-22-18(25(19)5)13-24(3)4/h6-7,12,16H,8-11,13H2,1-5H3,(H,21,27)
• InChIKey: DMHGRYQNNVZBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8647973
• LogD (pH = 7.4): 1.8523505
• Log P: 1.9036901
• 摩尔折射率: 111.6478 cm^3
• 极化性: 40.848812 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4