1-(2,3,6-trimethylquinoline-4-carbonyl)piperidine-2-carboxylic acid

• ChemBase编号: 637559
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1C(C(=O)O)CCCC1)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N2O3/c1-11-7-8-15-14(10-11)17(12(2)13(3)20-15)18(22)21-9-5-4-6-16(21)19(23)24/h7-8,10,16H,4-6,9H2,1-3H3,(H,23,24)
• InChIKey: XJSJQZHXBHZFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,6-trimethylquinoline-4-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: 1-(2,3,6-trimethylquinoline-4-carbonyl)piperidine-2-carboxylic acid
• 别名: 1-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-2-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2647104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5838772
• LogD (pH = 7.4): -0.044903383
• Log P: 2.5488858
• 摩尔折射率: 91.4969 cm^3
• 极化性: 35.89696 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.27
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2