1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 852607
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-20-11-5-8-15(16(20)22)17(23)21-12-9-19(10-13-21,18(24)25)26-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
• InChIKey: JOZROFYJZRJVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methyl-2-oxopyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5308957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.135464
• LogD (pH = 7.4): -2.5394082
• Log P: 0.82653224
• 摩尔折射率: 94.7405 cm^3
• 极化性: 35.986233 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 4