3-methyl-1-{1-[6-(pyridin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 427722
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cnc(cc2)c2ccncc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccncc1)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)12-20(25)18-4-3-11-24(14-18)21(26)17-5-6-19(23-13-17)16-7-9-22-10-8-16/h5-10,13,15,18H,3-4,11-12,14H2,1-2H3
• InChIKey: VFIFKSFTPTVAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(pyridin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(pyridin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 1-[1-(2,4'-bipyridin-5-ylcarbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

Provided by Chembridge

• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.924454
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8434088
• LogD (pH = 7.4): 2.8595262
• Log P: 2.8597362
• 摩尔折射率: 100.9357 cm^3
• 极化性: 40.082615 Å^3
• 极化表面积: 63.16 Å^2