1-[(4-fluorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368722
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C17H20FN5O2/c18-14-6-4-13(5-7-14)11-23-12-15(20-21-23)17(25)19-8-10-22-9-2-1-3-16(22)24/h4-7,12H,1-3,8-11H2,(H,19,25)
• InChIKey: DQIZOWAIUHGBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2646818
• LogD (pH = 7.4): 1.2646632
• Log P: 1.2646823
• 摩尔折射率: 101.5371 cm^3
• 极化性: 33.58857 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.42
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6