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

• ChemBase编号: 534831
• 分子式: C15H20F3NO2
• 平均质量: 303.3200096
• 单一同位素质量: 303.14461355
• SMILES: C(c1cc(CC2OCCN(C2)CCCO)ccc1)(F)(F)F
• Canonical SMILES: OCCCN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H20F3NO2/c16-15(17,18)13-4-1-3-12(9-13)10-14-11-19(5-2-7-20)6-8-21-14/h1,3-4,9,14,20H,2,5-8,10-11H2
• InChIKey: HNMMXQKACPECIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.93337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50001025
• LogD (pH = 7.4): 2.041228
• Log P: 2.2922766
• 摩尔折射率: 75.2318 cm^3
• 极化性: 28.167892 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.69
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6