2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 375126
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(Cc2nc3c(c(c2)O)cccc3)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Oc1cc(CN2CCCCC2CCN2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c25-21-15-17(22-20-7-2-1-6-19(20)21)16-24-9-4-3-5-18(24)8-10-23-11-13-26-14-12-23/h1-2,6-7,15,18H,3-5,8-14,16H2,(H,22,25)
• InChIKey: OSEKGHLHWAVRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 2-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.169724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56673795
• LogD (pH = 7.4): 1.7151643
• Log P: 2.6204407
• 摩尔折射率: 103.7519 cm^3
• 极化性: 41.958645 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.08
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5