({5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 533932
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-14-10-15(2)12-17(11-14)20(26)25-8-6-16(7-9-25)19-22-21-18(24(19)5)13-23(3)4/h10-12,16H,6-9,13H2,1-5H3
• InChIKey: OPHKHHCAWCZGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8112725
• LogD (pH = 7.4): 1.7988262
• Log P: 1.8501655
• 摩尔折射率: 107.1865 cm^3
• 极化性: 39.505177 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.26
• LOG S: -2.87
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4