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

• ChemBase编号: 701332
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C1CCN(C(=O)NCC)CC1)C(=O)O
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-2-21-20(27)22-10-8-14(9-11-22)23-12-16(19(25)26)18(24)17(13-23)28-15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3,(H,21,27)(H,25,26)
• InChIKey: MDBQQYZFMFYBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(ethylcarbamoyl)piperidin-4-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[1-(ethylcarbamoyl)piperidin-4-yl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{1-[(ethylamino)carbonyl]piperidin-4-yl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8173265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3837587
• LogD (pH = 7.4): -1.9526328
• Log P: 1.3017098
• 摩尔折射率: 103.257 cm^3
• 极化性: 38.968834 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 5