2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 555112
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(N2CC(N(CC2)C(C)C)CC)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-4-14-12-21(9-10-22(14)13(2)3)18-11-16(19(23)24)15-7-5-6-8-17(15)20-18/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: JRFSWKIJZNFROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-(3-ethyl-4-isopropylpiperazin-1-yl)quinoline-4-carboxylic acid
• 别名: 2-(3-ethyl-4-isopropyl-1-piperazinyl)-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1867056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3096159
• LogD (pH = 7.4): 1.3129057
• Log P: 1.3208961
• 摩尔折射率: 96.1379 cm^3
• 极化性: 37.790447 Å^3
• 极化表面积: 56.67 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: 3.0
• LOG S: -4.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4