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

• ChemBase编号: 714416
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(n[nH]c1=O)C1N(C)CCCC1)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCCCC1c1n[nH]c(=O)n1Cc1cccc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-12-6-5-7-13(10-12)11-20-15(17-18-16(20)21)14-8-3-4-9-19(14)2/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: RAVOJJJDRFFRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.88666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.452855
• LogD (pH = 7.4): 2.7375894
• Log P: 2.8555331
• 摩尔折射率: 83.0324 cm^3
• 极化性: 31.803005 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.72
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3