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

• ChemBase编号: 697828
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N2CC(C(=O)CC(C)C)CCC2)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cnn(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)9-19(25)16-5-4-8-24(13-16)20(26)15-6-7-18(21-10-15)17-11-22-23(3)12-17/h6-7,10-12,14,16H,4-5,8-9,13H2,1-3H3
• InChIKey: JQWSDTDUMJIJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 19.925137
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5050006
• LogD (pH = 7.4): 2.5052655
• Log P: 2.5052688
• 摩尔折射率: 111.996 cm^3
• 极化性: 39.547108 Å^3
• 极化表面积: 68.09 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: 0.78
• LOG S: -2.45
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5