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

• ChemBase编号: 859368
• 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)CCc2ccccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1ccccc1)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-19(16-24(2)3)22-23-21(26)18-12-14-25(15-13-18)20(27)11-10-17-8-6-5-7-9-17/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: TXBSVTRKMXGRDI-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)-3-phenylpropan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-phenylpropan-1-one
• 别名: ({4-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]-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): 0.5702719
• LogD (pH = 7.4): 1.5540524
• Log P: 1.6048647
• 摩尔折射率: 110.5051 cm^3
• 极化性: 41.719833 Å^3
• 极化表面积: 54.26 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: 2.38
• LOG S: -3.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7