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

• ChemBase编号: 471788
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12-10-15(13(2)25-12)18(24)23-8-6-14(7-9-23)17-20-19-16(22(17)5)11-21(3)4/h10,14H,6-9,11H2,1-5H3
• InChIKey: YTVUACLFYVSDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,5-dimethyl-3-furoyl)piperidin-4-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): -0.67620194
• LogD (pH = 7.4): 0.3113516
• Log P: 0.36269093
• 摩尔折射率: 99.9169 cm^3
• 极化性: 36.403713 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: 1.06
• LOG S: -2.62
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4