1-[(2-fluorophenyl)methyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 524289
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(cnn2)CCC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-9-24-13-22-23-17(24)10-21-19(27)15-7-8-18(26)25(12-15)11-14-5-3-4-6-16(14)20/h3-6,13,15H,2,7-12H2,1H3,(H,21,27)
• InChIKey: YJAAQFDDQJWIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5728016
• LogD (pH = 7.4): 0.5729167
• Log P: 0.5729202
• 摩尔折射率: 100.6693 cm^3
• 极化性: 37.442745 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5