2-(4-{[3-(trifluoromethyl)phenyl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 739439
• 分子式: C14H18F3NO2
• 平均质量: 289.2934296
• 单一同位素质量: 289.12896348
• SMILES: C(c1cc(CN2CC(OCC2)CCO)ccc1)(F)(F)F
• Canonical SMILES: OCCC1OCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO2/c15-14(16,17)12-3-1-2-11(8-12)9-18-5-7-20-13(10-18)4-6-19/h1-3,8,13,19H,4-7,9-10H2
• InChIKey: CNVSQUODDPIOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(trifluoromethyl)phenyl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(trifluoromethyl)phenyl]methyl}morpholin-2-yl)ethanol
• 别名: 2-{4-[3-(trifluoromethyl)benzyl]morpholin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4871241
• LogD (pH = 7.4): 1.9912918
• Log P: 2.0036154
• 摩尔折射率: 70.4768 cm^3
• 极化性: 26.42101 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.35
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5