4-benzyl-1-[(2-fluorophenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 558304
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(F)cccc1)Cc1ccccc1
• Canonical SMILES: Fc1ccccc1Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H23FN4O/c22-19-9-5-4-8-18(19)15-26-21(27)25(14-16-6-2-1-3-7-16)20(24-26)17-10-12-23-13-11-17/h1-9,17,23H,10-15H2
• InChIKey: OXGMCXHSEMNSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(2-fluorophenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(2-fluorophenyl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(2-fluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36057848
• LogD (pH = 7.4): 1.013977
• Log P: 3.5827198
• 摩尔折射率: 102.8322 cm^3
• 极化性: 39.283928 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5