3-{1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}propanoic acid

• ChemBase编号: 369384
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H24N2O3/c1-20-17-8-3-2-6-14(17)12-15(19(20)24)13-21-11-5-4-7-16(21)9-10-18(22)23/h2-3,6,8,12,16H,4-5,7,9-11,13H2,1H3,(H,22,23)
• InChIKey: LUKUZFNBDKVJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}propanoic acid
• IUPAC传统名: 3-{1-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperidin-2-yl}propanoic acid
• 别名: 3-{1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7633858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53822786
• LogD (pH = 7.4): -0.53489375
• Log P: -0.5331163
• 摩尔折射率: 93.6049 cm^3
• 极化性: 35.87415 Å^3
• 极化表面积: 60.85 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: 2.77
• LOG S: -3.96
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5