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

• ChemBase编号: 734438
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: n1(c(nn(c1=O)Cc1cc(c(cc1)F)F)C1CNCCC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1F)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H20F2N4O/c21-17-9-8-14(11-18(17)22)13-25-20(27)26(16-6-2-1-3-7-16)19(24-25)15-5-4-10-23-12-15/h1-3,6-9,11,15,23H,4-5,10,12-13H2
• InChIKey: LWDICIQWXDVQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(3,4-difluorobenzyl)-4-phenyl-5-(3-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): 0.6793116
• LogD (pH = 7.4): 1.9308611
• Log P: 3.8148146
• 摩尔折射率: 98.0596 cm^3
• 极化性: 37.127247 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.41
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4