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

• ChemBase编号: 34881
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc2c(c(c1)C)cc(NC(=O)CCC(=O)O)cc2)N1CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(C)cc(n2)N1CCCCC1)CCC(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-13-11-17(22-9-3-2-4-10-22)21-16-6-5-14(12-15(13)16)20-18(23)7-8-19(24)25/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)(H,24,25)
• InChIKey: NMVIGYPBNGYGGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027143
• PubChem SID: 160998188
• PubChem CID: 4179802

理论计算性质

• Acid pKa: 4.0264864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2786862
• LogD (pH = 7.4): 0.4972338
• Log P: 1.3088392
• 摩尔折射率: 97.6609 cm^3
• 极化性: 37.386124 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