2-(morpholin-4-yl)-1-[4-(2,4,6-trimethylphenyl)phenyl]ethan-1-ol

• ChemBase编号: 680295
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c1(c(c(cc(c1)C)C)c1ccc(C(CN2CCOCC2)O)cc1)C
• Canonical SMILES: OC(c1ccc(cc1)c1c(C)cc(cc1C)C)CN1CCOCC1
• InChI: InChI=1S/C21H27NO2/c1-15-12-16(2)21(17(3)13-15)19-6-4-18(5-7-19)20(23)14-22-8-10-24-11-9-22/h4-7,12-13,20,23H,8-11,14H2,1-3H3
• InChIKey: SZPQVWMHVYBZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-[4-(2,4,6-trimethylphenyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-(morpholin-4-yl)-1-[4-(2,4,6-trimethylphenyl)phenyl]ethanol
• 别名: 2-morpholin-4-yl-1-(2',4',6'-trimethylbiphenyl-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.096915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8734639
• LogD (pH = 7.4): 4.142244
• Log P: 4.253297
• 摩尔折射率: 99.8975 cm^3
• 极化性: 39.787193 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.94
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4