2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline-4-carboxylic acid

• ChemBase编号: 841442
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-15(23-10-12-27-13-11-23)16-6-8-24(9-7-16)20-14-18(21(25)26)17-4-2-3-5-19(17)22-20/h2-5,14-16H,6-13H2,1H3,(H,25,26)
• InChIKey: ZYCMXRCBKDMHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline-4-carboxylic acid
• 别名: 2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3909173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43746236
• LogD (pH = 7.4): 0.42742476
• Log P: 0.45538938
• 摩尔折射率: 105.74 cm^3
• 极化性: 41.42567 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4