1-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 527241
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(C(=O)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,3)15-12-22(20-19-15)11-13-6-4-8-21(10-13)17(24)16(23)14-7-5-9-25-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
• InChIKey: ACWAKCZQFKLRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4810708
• LogD (pH = 7.4): 2.4810743
• Log P: 2.4810743
• 摩尔折射率: 104.0567 cm^3
• 极化性: 35.32252 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.7
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5