1-{1-[6-(4-hydroxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 386465
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cnc(c3ccc(cc3)O)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(cc1)O)C
• InChI: InChI=1S/C22H26N2O3/c1-15(2)12-21(26)18-4-3-11-24(14-18)22(27)17-7-10-20(23-13-17)16-5-8-19(25)9-6-16/h5-10,13,15,18,25H,3-4,11-12,14H2,1-2H3
• InChIKey: NRUSQCHVUXMLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4-hydroxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(4-hydroxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4-hydroxyphenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.528425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7720795
• LogD (pH = 7.4): 3.7706223
• Log P: 3.7738435
• 摩尔折射率: 105.0735 cm^3
• 极化性: 41.577747 Å^3

Provided by Chembridge

• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.88