2-{4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl}quinoline-4-carboxylic acid

• ChemBase编号: 863679
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: Cc1cc(ccc1O)CN1CCN(CC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-15-12-16(6-7-20(15)26)14-24-8-10-25(11-9-24)21-13-18(22(27)28)17-4-2-3-5-19(17)23-21/h2-7,12-13,26H,8-11,14H2,1H3,(H,27,28)
• InChIKey: XGRYAPPCJKFZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-{4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl}quinoline-4-carboxylic acid
• 别名: 2-[4-(4-hydroxy-3-methylbenzyl)piperazin-1-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2081738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6123315
• LogD (pH = 7.4): 1.4732466
• Log P: 1.6194813
• 摩尔折射率: 109.6624 cm^3
• 极化性: 42.37818 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.58
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4