3-(3-methoxypropyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 389131
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O5/c1-13(2)15-7-6-14(16(22)20-15)17(23)21-10-4-8-19(12-21,18(24)25)9-5-11-26-3/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,22)(H,24,25)
• InChIKey: ASYNLXZOMFGQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.18337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11974876
• LogD (pH = 7.4): -1.8302047
• Log P: 1.2147001
• 摩尔折射率: 99.1607 cm^3
• 极化性: 37.461395 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.22
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 7