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

• ChemBase编号: 405336
• 分子式: C14H18F3NO2
• 平均质量: 289.2934296
• 单一同位素质量: 289.12896348
• SMILES: C(c1cc(CC2OCCN(C2)CCO)ccc1)(F)(F)F
• Canonical SMILES: OCCN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO2/c15-14(16,17)12-3-1-2-11(8-12)9-13-10-18(4-6-19)5-7-20-13/h1-3,8,13,19H,4-7,9-10H2
• InChIKey: NITVCABEUQMHQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7371859
• LogD (pH = 7.4): 2.0909595
• Log P: 2.232317
• 摩尔折射率: 70.3664 cm^3
• 极化性: 26.3521 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: 2.1
• LOG S: -2.1
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5