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

• ChemBase编号: 580854
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1C1CCN(CC1)C
• InChI: InChI=1S/C16H22N4O2/c1-19-9-7-13(8-10-19)15-17-18-16(21)20(15)11-12-3-5-14(22-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,18,21)
• InChIKey: OGUGKLILRAJBNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.357157
• LogD (pH = 7.4): 0.32439372
• Log P: 1.5753568
• 摩尔折射率: 84.8644 cm^3
• 极化性: 32.56217 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4