3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 741162
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-16-6-5-11-23-20(16)25-12-14-26(15-13-25)22(28)18-9-10-19(24-21(18)27)17-7-3-2-4-8-17/h2-11H,12-15H2,1H3,(H,24,27)
• InChIKey: FPBOUFHLSIKJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.011707
• LogD (pH = 7.4): 2.0550473
• Log P: 2.1708653
• 摩尔折射率: 111.1647 cm^3
• 极化性: 40.889732 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3