methyl 4-[5-oxo-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]butanoate

• ChemBase编号: 401857
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nn(c1=O)CCCC(=O)OC)C1CCNCC1)c1ccccc1
• Canonical SMILES: COC(=O)CCCn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H24N4O3/c1-25-16(23)8-5-13-21-18(24)22(15-6-3-2-4-7-15)17(20-21)14-9-11-19-12-10-14/h2-4,6-7,14,19H,5,8-13H2,1H3
• InChIKey: SANPJBMDDMLNFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4235592
• LogD (pH = 7.4): -0.77014834
• Log P: 1.7985814
• 摩尔折射率: 93.4763 cm^3
• 极化性: 36.333866 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7