3-ethyl-1-(quinoline-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 391396
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CC)c1c2c(ncc1)cccc2
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H20N2O3/c1-2-18(17(22)23)9-5-11-20(12-18)16(21)14-8-10-19-15-7-4-3-6-13(14)15/h3-4,6-8,10H,2,5,9,11-12H2,1H3,(H,22,23)
• InChIKey: CYDXBNXQOBONKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(quinoline-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(quinoline-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(quinolin-4-ylcarbonyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.233758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3345383
• LogD (pH = 7.4): -0.37744483
• Log P: 2.419165
• 摩尔折射率: 86.181 cm^3
• 极化性: 34.290333 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.88
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3