(8-methyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinolin-3-yl)methanol

• ChemBase编号: 523413
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: OCc1cc2cccc(c2nc1c1ccc(cc1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C23H26N2O2/c1-16-4-3-5-20-14-21(15-26)23(24-22(16)20)19-8-6-18(7-9-19)17(2)25-10-12-27-13-11-25/h3-9,14,17,26H,10-13,15H2,1-2H3
• InChIKey: YRPJTBJSEYRNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (8-methyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinolin-3-yl)methanol
• IUPAC传统名: (8-methyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinolin-3-yl)methanol
• 别名: {8-methyl-2-[4-(1-morpholin-4-ylethyl)phenyl]quinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.997664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1032414
• LogD (pH = 7.4): 3.7227144
• Log P: 4.049519
• 摩尔折射率: 108.6366 cm^3
• 极化性: 44.767353 Å^3
• 极化表面积: 45.59 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: 3.34
• LOG S: -3.69
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4