2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 470852
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(cn[nH]1)CC)C1CCN(C(=O)COc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4/c1-2-13-10-20-21-19(13)14-5-7-22(8-6-14)18(23)11-24-15-3-4-16-17(9-15)26-12-25-16/h3-4,9-10,14H,2,5-8,11-12H2,1H3,(H,20,21)
• InChIKey: YYHSNOYETMMPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.259262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9324738
• LogD (pH = 7.4): 1.9326098
• Log P: 1.9326115
• 摩尔折射率: 96.058 cm^3
• 极化性: 36.880222 Å^3
• 极化表面积: 76.68 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: 2.57
• LOG S: -4.0
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5