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

• ChemBase编号: 458346
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C(OC)CC)CC1)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)OC
• InChI: InChI=1S/C20H28N4O3/c1-4-17(27-3)19(25)23-12-10-15(11-13-23)14-18-21-22(2)20(26)24(18)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: GFGURFRXFNPING-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.364739
• LogD (pH = 7.4): 2.364739
• Log P: 2.364739
• 摩尔折射率: 102.7805 cm^3
• 极化性: 39.62505 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.73
• LOG S: -2.54
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6