1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 576835
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(=O)c(cn(c1)CC1CCN(CC1)CCCC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCCCN1CCC(CC1)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-2-3-11-23-12-9-17(10-13-23)14-24-15-19(22(26)27)21(25)20(16-24)28-18-7-5-4-6-8-18/h4-8,15-17H,2-3,9-14H2,1H3,(H,26,27)
• InChIKey: ZBDPFLYCBVYTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6705227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87670517
• LogD (pH = 7.4): 0.8774686
• Log P: 0.8801927
• 摩尔折射率: 109.3554 cm^3
• 极化性: 41.77511 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 8