1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-phenylbutan-1-one

• ChemBase编号: 543093
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCc2ccccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCCc1ccccc1)CN(C)C
• InChI: InChI=1S/C22H33N5O/c1-4-27-20(17-25(2)3)23-24-22(27)19-13-15-26(16-14-19)21(28)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19H,4,8,11-17H2,1-3H3
• InChIKey: JEADTTOJGNUOHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0148405
• LogD (pH = 7.4): 1.9986211
• Log P: 2.0494335
• 摩尔折射率: 115.1061 cm^3
• 极化性: 43.56259 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.78
• LOG S: -4.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4