1-{1-[6-(2,6-dimethylphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 774399
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)c2cnc(c3c(cccc3C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1c(C)cccc1C)C
• InChI: InChI=1S/C24H30N2O2/c1-16(2)13-22(27)20-9-6-12-26(15-20)24(28)19-10-11-21(25-14-19)23-17(3)7-5-8-18(23)4/h5,7-8,10-11,14,16,20H,6,9,12-13,15H2,1-4H3
• InChIKey: FFJVKAVSIYTGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2,6-dimethylphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(2,6-dimethylphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(2,6-dimethylphenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.103787
• LogD (pH = 7.4): 5.1042457
• Log P: 5.1042514
• 摩尔折射率: 113.175 cm^3
• 极化性: 44.529274 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.0
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5