1-ethyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 640188
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(=O)n(cc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-25-11-10-18(14-20(25)27)22(28)26-12-8-17(9-13-26)21-19(15-23-24-21)16-6-4-3-5-7-16/h3-7,10-11,14-15,17H,2,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: OIAWQCKKMPDZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-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): 1.7373878
• LogD (pH = 7.4): 1.7374543
• Log P: 1.7374552
• 摩尔折射率: 110.8691 cm^3
• 极化性: 42.5063 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: 2.01
• LOG S: -3.66
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4