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

• ChemBase编号: 640263
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(C(=O)N1CCC(Cn2nnc(c2)CN)CC1)N(c1ccccc1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H24N6O2/c1-22(16-5-3-2-4-6-16)17(25)18(26)23-9-7-14(8-10-23)12-24-13-15(11-19)20-21-24/h2-6,13-14H,7-12,19H2,1H3
• InChIKey: FQKBGKQVPZSZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
• 别名: 2-(4-{[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): -2.3658042
• LogD (pH = 7.4): -0.7007215
• Log P: 0.19973369
• 摩尔折射率: 108.998 cm^3
• 极化性: 37.409435 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: -0.01
• LOG S: -3.1
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5