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

• ChemBase编号: 597921
• 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)COCC)CC1)CN(C)C)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C15H27N5O2/c1-5-22-11-14(21)20-8-6-12(7-9-20)15-17-16-13(19(15)4)10-18(2)3/h12H,5-11H2,1-4H3
• InChIKey: FOAGDJDKCMRRLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.887058
• LogD (pH = 7.4): -0.8995046
• Log P: -0.8481653
• 摩尔折射率: 87.6356 cm^3
• 极化性: 32.84293 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