3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 525796
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1cc(C)c2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-14-12-17(20-16-7-4-3-6-15(14)16)21-10-5-8-19(13-21,18(22)23)9-11-24-2/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: LBRNVBDBMHIUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.435077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9315453
• LogD (pH = 7.4): 1.1603314
• Log P: 1.8717763
• 摩尔折射率: 93.7724 cm^3
• 极化性: 36.88437 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5