4-benzyl-3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 558974
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC=C(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(=CCN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)8-11-22-12-9-17(10-13-22)18-20-21-19(24)23(18)14-16-6-4-3-5-7-16/h3-8,17H,9-14H2,1-2H3,(H,21,24)
• InChIKey: WXJSPBQYQJYOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.518479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15485243
• LogD (pH = 7.4): 1.8327397
• Log P: 3.093463
• 摩尔折射率: 97.5194 cm^3
• 极化性: 37.16843 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.61
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5