4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 837548
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H22N4O2/c1-12-8-15(11-17(23)20-12)18(24)22-6-4-21(5-7-22)16-9-13(2)19-14(3)10-16/h8-11H,4-7H2,1-3H3,(H,20,23)
• InChIKey: LJTMEYIZEOXEDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.97611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8337001
• LogD (pH = 7.4): -1.5344714
• Log P: -0.03920694
• 摩尔折射率: 95.0539 cm^3
• 极化性: 34.83683 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2