{4-[(6-methylquinolin-5-yl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 399711
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C16H20N2O2/c1-12-4-5-16-14(3-2-6-17-16)15(12)9-18-7-8-20-11-13(18)10-19/h2-6,13,19H,7-11H2,1H3
• InChIKey: JWHRRFLSKVGOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-methylquinolin-5-yl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(6-methylquinolin-5-yl)methyl]morpholin-3-yl}methanol
• 别名: {4-[(6-methylquinolin-5-yl)methyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09640733
• LogD (pH = 7.4): 1.4671825
• Log P: 1.7368833
• 摩尔折射率: 78.6002 cm^3
• 极化性: 31.880478 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.55
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3