2-[4-(hydroxymethyl)phenyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 593657
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(C1CN(C(=O)Cc2ccc(cc2)CO)CCO1)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)12-8-18(5-6-21-12)13(20)7-10-1-3-11(9-19)4-2-10/h1-4,12,19H,5-9H2
• InChIKey: IUOWQCKEAVHPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: (4-{2-oxo-2-[2-(trifluoromethyl)-4-morpholinyl]ethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2804167
• LogD (pH = 7.4): 1.2804167
• Log P: 1.2804167
• 摩尔折射率: 69.9919 cm^3
• 极化性: 26.248592 Å^3
• 极化表面积: 49.77 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: 1.31
• LOG S: -2.53
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4