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

• ChemBase编号: 821061
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN(C)C)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C15H27N5O2/c1-5-20-13(10-18(2)3)16-17-15(20)12-6-8-19(9-7-12)14(21)11-22-4/h12H,5-11H2,1-4H3
• InChIKey: YSSZSTMJZRJCRI-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-methoxyethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methoxyethanone
• 别名: ({4-ethyl-5-[1-(methoxyacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.882758
• LogD (pH = 7.4): -0.89897764
• Log P: -0.8481653
• 摩尔折射率: 87.6356 cm^3
• 极化性: 32.84274 Å^3
• 极化表面积: 63.49 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: 0.0
• LOG S: -2.77
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6