2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide

• ChemBase编号: 678270
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(C(=O)N1CC(Cn2nnc(c2)CN)CCC1)N(c1ccccc1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H24N6O2/c1-22(16-7-3-2-4-8-16)17(25)18(26)23-9-5-6-14(11-23)12-24-13-15(10-19)20-21-24/h2-4,7-8,13-14H,5-6,9-12,19H2,1H3
• InChIKey: UIUBWGUAQLPJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
• 别名: 2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3242264
• LogD (pH = 7.4): -0.659137
• Log P: 0.2412904
• 摩尔折射率: 108.8992 cm^3
• 极化性: 37.487568 Å^3
• 极化表面积: 97.35 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: 1
• Log P: 0.52
• LOG S: -2.24
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5