2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinoline-4-carboxylic acid

• ChemBase编号: 457340
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(C(=O)O)cc(nc1ccc(c2)c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: Cc1nc2ccc(cc2c(c1)C(=O)O)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C23H24N2O2/c1-15-12-21(23(26)27)20-14-19(8-9-22(20)24-15)18-7-5-6-17(13-18)16(2)25-10-3-4-11-25/h5-9,12-14,16H,3-4,10-11H2,1-2H3,(H,26,27)
• InChIKey: SHTKSWGYVYAMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• 别名: 2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.685037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5943545
• LogD (pH = 7.4): 1.5985986
• Log P: 1.5993621
• 摩尔折射率: 107.4657 cm^3
• 极化性: 43.925632 Å^3
• 极化表面积: 53.43 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: 4.58
• LOG S: -5.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4