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

• ChemBase编号: 403176
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)c2ccccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(=O)c1ccccc1)CN(C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-17(14-23(2)3)21-22-19(25)16-10-12-24(13-11-16)20(27)18(26)15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3
• InChIKey: JGESLNRKEBAXBS-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)-2-phenylethane-1,2-dione
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-phenylethane-1,2-dione
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0051967204
• LogD (pH = 7.4): 0.98897713
• Log P: 1.0397894
• 摩尔折射率: 106.7942 cm^3
• 极化性: 39.93072 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.58
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6