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

• ChemBase编号: 478052
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(cc(cc2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1C)C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-6-26-19(14-24(4)5)22-23-20(26)17-9-11-25(12-10-17)21(27)18-8-7-15(2)13-16(18)3/h7-8,13,17H,6,9-12,14H2,1-5H3
• InChIKey: OEWRBELJLJEAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-4-ethyl-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): 1.1723806
• LogD (pH = 7.4): 2.156161
• Log P: 2.2069736
• 摩尔折射率: 111.9351 cm^3
• 极化性: 41.34731 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5