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

• ChemBase编号: 780404
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1C1CCNCC1)C(C(=O)OC)CC)Cc1ccccc1
• Canonical SMILES: CCC(n1nc(n(c1=O)Cc1ccccc1)C1CCNCC1)C(=O)OC
• InChI: InChI=1S/C19H26N4O3/c1-3-16(18(24)26-2)23-19(25)22(13-14-7-5-4-6-8-14)17(21-23)15-9-11-20-12-10-15/h4-8,15-16,20H,3,9-13H2,1-2H3
• InChIKey: UONZMLCGGPMBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]butanoate
• IUPAC传统名: methyl 2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]butanoate
• 别名: methyl 2-(4-benzyl-5-oxo-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): -0.79143256
• LogD (pH = 7.4): -0.13803405
• Log P: 2.4307086
• 摩尔折射率: 97.8748 cm^3
• 极化性: 38.185116 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: 0.94
• LOG S: -2.62
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7