({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 404394
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)CN(C)C)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12-9-15(13(2)25-12)18(24)23-8-6-7-14(10-23)17-20-19-16(22(17)5)11-21(3)4/h9,14H,6-8,10-11H2,1-5H3
• InChIKey: XXFCIZXGVIOGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,5-dimethyl-3-furoyl)piperidin-3-yl]-4-methyl-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): -0.519055
• LogD (pH = 7.4): 0.4674114
• Log P: 0.5185984
• 摩尔折射率: 99.7629 cm^3
• 极化性: 36.40363 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.67
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4