3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 654522
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)COc2cc3c(OCO3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O5/c1-2-22-17(19-20-18(22)24)12-4-3-7-21(9-12)16(23)10-25-13-5-6-14-15(8-13)27-11-26-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,20,24)
• InChIKey: VXTUGJCMYGMKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0301809
• LogD (pH = 7.4): 1.0294484
• Log P: 1.0301902
• 摩尔折射率: 94.3834 cm^3
• 极化性: 36.66326 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.25
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5