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

• ChemBase编号: 332424
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(c2ccccc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN(c1ccccc1)C)CN(C)C
• InChI: InChI=1S/C21H32N6O/c1-5-27-19(15-24(2)3)22-23-21(27)17-11-13-26(14-12-17)20(28)16-25(4)18-9-7-6-8-10-18/h6-10,17H,5,11-16H2,1-4H3
• InChIKey: LLAXKIFUWBQHOW-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-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-[methyl(phenyl)amino]ethanone
• 别名: N-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.591583
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.073981844
• LogD (pH = 7.4): 1.0577626
• Log P: 1.108575
• 摩尔折射率: 115.1097 cm^3
• 极化性: 42.860332 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7