1-{1-oxo-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-2-yl}pyrrolidin-2-one

• ChemBase编号: 436260
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15(25-11-5-8-19(25)26)21(27)24-12-9-17(10-13-24)20-18(14-22-23-20)16-6-3-2-4-7-16/h2-4,6-7,14-15,17H,5,8-13H2,1H3,(H,22,23)
• InChIKey: MFOGYVSADJQNIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3958033
• LogD (pH = 7.4): 1.3958689
• Log P: 1.3958697
• 摩尔折射率: 104.9124 cm^3
• 极化性: 41.141483 Å^3
• 极化表面积: 69.3 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: 2.2
• LOG S: -3.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4