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

• ChemBase编号: 636202
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(c(nn(c1=O)Cc1c(ccc(c1)C)F)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)F
• InChI: InChI=1S/C21H23FN4O/c1-15-9-10-19(22)17(12-15)14-25-21(27)26(18-7-3-2-4-8-18)20(24-25)16-6-5-11-23-13-16/h2-4,7-10,12,16,23H,5-6,11,13-14H2,1H3
• InChIKey: DEKWOLAPOCLUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(2-fluoro-5-methylbenzyl)-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): 1.0500311
• LogD (pH = 7.4): 2.3015807
• Log P: 4.185534
• 摩尔折射率: 102.8844 cm^3
• 极化性: 39.19296 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: 2.27
• LOG S: -3.81
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4