3-ethyl-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 397614
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)O)(CN(Cc2nc3c(OC)cccc3cc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc2c(n1)c(OC)ccc2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-3-19(18(22)23)10-5-11-21(13-19)12-15-9-8-14-6-4-7-16(24-2)17(14)20-15/h4,6-9H,3,5,10-13H2,1-2H3,(H,22,23)
• InChIKey: MQVBNRLBUVVFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2742531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49678624
• LogD (pH = 7.4): 0.4766183
• Log P: 0.49761316
• 摩尔折射率: 91.7929 cm^3
• 极化性: 37.346935 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.83
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5