4-[(6-methylpyridin-3-yl)oxy]-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 343754
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)c[nH]c(=O)cc1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1ccc(=O)[nH]c1)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-2-4-14(11-19-12)26-18(17(24)25)6-8-21(9-7-18)16(23)13-3-5-15(22)20-10-13/h2-5,10-11H,6-9H2,1H3,(H,20,22)(H,24,25)
• InChIKey: KJMQGWLGKYWVHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4993994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4568696
• LogD (pH = 7.4): -3.855803
• Log P: -2.0879703
• 摩尔折射率: 92.2033 cm^3
• 极化性: 35.054295 Å^3
• 极化表面积: 108.83 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: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4