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

• ChemBase编号: 729639
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(C)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)17(24)22-11-9-15(10-12-22)16-20-21-18(25)23(16)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,25)
• InChIKey: XAYLKTZQTPXMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9013424
• LogD (pH = 7.4): 2.901028
• Log P: 2.9013474
• 摩尔折射率: 96.3748 cm^3
• 极化性: 37.09317 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4