3-[1-(2,6-dimethylquinoline-3-carbonyl)piperidin-2-yl]propanoic acid

• ChemBase编号: 734958
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C(CCC(=O)O)CCCC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: OC(=O)CCC1CCCCN1C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C20H24N2O3/c1-13-6-8-18-15(11-13)12-17(14(2)21-18)20(25)22-10-4-3-5-16(22)7-9-19(23)24/h6,8,11-12,16H,3-5,7,9-10H2,1-2H3,(H,23,24)
• InChIKey: MFWHADRGQPSTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylquinoline-3-carbonyl)piperidin-2-yl]propanoic acid
• IUPAC传统名: 3-[1-(2,6-dimethylquinoline-3-carbonyl)piperidin-2-yl]propanoic acid
• 别名: 3-{1-[(2,6-dimethylquinolin-3-yl)carbonyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.520035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7811704
• LogD (pH = 7.4): 0.05064699
• Log P: 2.4983652
• 摩尔折射率: 95.835 cm^3
• 极化性: 37.815178 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.5
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4