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

• ChemBase编号: 401513
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Nc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N6O/c1-14-8-9-17(11-15(14)2)21-20(27)26-10-6-7-16(12-26)19-23-22-18(25(19)5)13-24(3)4/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,21,27)
• InChIKey: JAOPIDPJZIZOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0219449
• LogD (pH = 7.4): 2.0084105
• Log P: 2.0595975
• 摩尔折射率: 111.4938 cm^3
• 极化性: 40.848026 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: 1.78
• LOG S: -3.42
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4