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

• ChemBase编号: 858607
• 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)N1CCC(C(=O)O)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)c1cc(C)c2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-14-13-17(20-16-6-4-3-5-15(14)16)21-10-7-19(8-11-21,18(22)23)9-12-24-2/h3-6,13H,7-12H2,1-2H3,(H,22,23)
• InChIKey: VWOTWYNDCQGKDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3847685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7516212
• LogD (pH = 7.4): 0.98259765
• Log P: 1.6908212
• 摩尔折射率: 93.9264 cm^3
• 极化性: 36.88439 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: 1.5
• LOG S: -2.48
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5