1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 720564
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2[nH]nc(c2)CC)CC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C15H24N4O/c1-2-12-10-13(17-16-12)11-18-8-5-14(6-9-18)19-7-3-4-15(19)20/h10,14H,2-9,11H2,1H3,(H,16,17)
• InChIKey: DVHPBELENJCBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-ethyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.546764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3333642
• LogD (pH = 7.4): 0.20386243
• Log P: 0.45143715
• 摩尔折射率: 80.0016 cm^3
• 极化性: 30.43034 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4