3-methyl-1-{1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 622784
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cnc(c3cnccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cccnc1)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)11-20(25)18-6-4-10-24(14-18)21(26)17-7-8-19(23-13-17)16-5-3-9-22-12-16/h3,5,7-9,12-13,15,18H,4,6,10-11,14H2,1-2H3
• InChIKey: ANHSLFVFFGAREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 1-[1-(2,3'-bipyridin-5-ylcarbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924753
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.836629
• LogD (pH = 7.4): 2.859436
• Log P: 2.8597362
• 摩尔折射率: 100.9357 cm^3
• 极化性: 40.084568 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.91
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5