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

• ChemBase编号: 523369
• 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)C1CN(CCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1Cc1cccc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-12-5-3-6-13(9-12)10-20-15(17-18-16(20)21)14-7-4-8-19(2)11-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: AAGKDWWBRNPFAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.498809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4317127
• LogD (pH = 7.4): 2.1142218
• Log P: 2.5442455
• 摩尔折射率: 83.2884 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: 2.62
• LOG S: -3.52
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3