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

• ChemBase编号: 757231
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1cc(c(cc1)F)C)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H25FN4O/c1-16-13-18(7-8-20(16)23)15-27-22(28)26(14-17-5-3-2-4-6-17)21(25-27)19-9-11-24-12-10-19/h2-8,13,19,24H,9-12,14-15H2,1H3
• InChIKey: BTAMUIHMOHBTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(4-fluoro-3-methylphenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(4-fluoro-3-methylphenyl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(4-fluoro-3-methylbenzyl)-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): 0.87399983
• LogD (pH = 7.4): 1.5273983
• Log P: 4.0961413
• 摩尔折射率: 107.8734 cm^3
• 极化性: 41.048912 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: 2.25
• LOG S: -3.9
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5