5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidin-2-one

• ChemBase编号: 723510
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(=O)[nH]nc1CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCc1n[nH]c(=O)n1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-19(10-13-3-4-14-15(9-13)27-12-26-14)7-5-17(24)23(11-19)8-6-16-20-21-18(25)22(16)2/h3-4,9H,5-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: XQFBPSNFEXLGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6353608
• LogD (pH = 7.4): 1.6342957
• Log P: 1.6353747
• 摩尔折射率: 97.2908 cm^3
• 极化性: 37.77346 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.22
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5