1-{3-oxo-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 483838
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CCn2c(=O)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)CCn1ccccc1=O
• InChI: InChI=1S/C22H24N4O2/c27-20-10-4-5-12-25(20)14-11-21(28)26-13-6-9-18(16-26)22-19(15-23-24-22)17-7-2-1-3-8-17/h1-5,7-8,10,12,15,18H,6,9,11,13-14,16H2,(H,23,24)
• InChIKey: ZIBVTHMUBCMJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-oxo-3-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propyl}pyridin-2-one
• 别名: 1-{3-oxo-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.236498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7020801
• LogD (pH = 7.4): 1.7021453
• Log P: 1.7021462
• 摩尔折射率: 110.8065 cm^3
• 极化性: 42.506214 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5