3-{[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 341913
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(COC)(C)C)CC1)c1ccccc1
• Canonical SMILES: COCC(C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-20(2,14-27-3)18(25)23-11-9-15(10-12-23)13-17-21-22-19(26)24(17)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,22,26)
• InChIKey: LUFSBZVIXPZPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.38576
• LogD (pH = 7.4): 2.3834865
• Log P: 2.3857896
• 摩尔折射率: 102.6408 cm^3
• 极化性: 39.625084 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6