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

• ChemBase编号: 774004
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)c2cnc(c3cc(c(cc3)O)OC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1cc(ccc1O)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O4/c1-15(2)11-21(27)18-5-4-10-25(14-18)23(28)17-6-8-19(24-13-17)16-7-9-20(26)22(12-16)29-3/h6-9,12-13,15,18,26H,4-5,10-11,14H2,1-3H3
• InChIKey: GEZDCLYEZBAXPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.530052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.614721
• LogD (pH = 7.4): 3.6129694
• Log P: 3.616172
• 摩尔折射率: 111.5367 cm^3
• 极化性: 44.091537 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.29
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6