1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 426445
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c[nH]c(=O)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)[nH]c1)Oc1ccccc1
• InChI: InChI=1S/C18H18N2O5/c21-15-7-6-13(12-19-15)16(22)20-10-8-18(9-11-20,17(23)24)25-14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,19,21)(H,23,24)
• InChIKey: SWYCEZBZXPPIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-oxo-1H-pyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7601447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2900821
• LogD (pH = 7.4): -2.829838
• Log P: 0.45066696
• 摩尔折射率: 89.7687 cm^3
• 极化性: 34.154633 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.16
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4