2-(4-fluorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 763994
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C(c1ccc(cc1)F)N1CCCCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20FN5O2/c17-12-6-4-11(5-7-12)14(22-8-2-1-3-9-22)15(23)18-10-13-19-16(24)21-20-13/h4-7,14H,1-3,8-10H2,(H,18,23)(H2,19,20,21,24)
• InChIKey: IHZRIPCBUCRCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-(piperidin-1-yl)acetamide
• 别名: 2-(4-fluorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 8.198167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29101434
• LogD (pH = 7.4): 0.96657026
• Log P: 0.9192927
• 摩尔折射率: 86.1144 cm^3
• 极化性: 32.827686 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.47
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5