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

• ChemBase编号: 840804
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nn(c1=O)Cc1c(OC)cccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: COc1ccccc1Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C21H24N4O2/c1-27-19-12-6-5-8-17(19)15-24-21(26)25(18-10-3-2-4-11-18)20(23-24)16-9-7-13-22-14-16/h2-6,8,10-12,16,22H,7,9,13-15H2,1H3
• InChIKey: KFSZICVIMWRVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2-methoxyphenyl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(2-methoxybenzyl)-4-phenyl-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23623647
• LogD (pH = 7.4): 1.4877859
• Log P: 3.3717394
• 摩尔折射率: 104.09 cm^3
• 极化性: 40.292355 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5