3-{[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid

• ChemBase编号: 34882
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc2c(c(c1)C)cc(NC(=O)CCC(=O)O)cc2)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)NC(=O)CCC(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-13-7-9-23(10-8-13)18-11-14(2)16-12-15(3-4-17(16)22-18)21-19(24)5-6-20(25)26/h3-4,11-13H,5-10H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: NXLSSUNJRVMZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• IUPAC传统名: 3-{[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• 别名: 4-{[4-Methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]amino}-4-oxobutanoic acid

登记号

• MDL号: MFCD12027144
• PubChem SID: 160998189
• PubChem CID: 25219554

理论计算性质

• Acid pKa: 4.0264826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5657368
• LogD (pH = 7.4): 0.78415287
• Log P: 1.5958958
• 摩尔折射率: 102.2095 cm^3
• 极化性: 39.227467 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false