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

• ChemBase编号: 435871
• 分子式: C19H20F3NO2S
• 平均质量: 383.4278096
• 单一同位素质量: 383.11668455
• SMILES: c1(scc(c1)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO2S/c1-13(24)18-9-15(12-26-18)10-23-5-6-25-17(11-23)8-14-3-2-4-16(7-14)19(20,21)22/h2-4,7,9,12,17H,5-6,8,10-11H2,1H3
• InChIKey: CXJBHQHQPUMLEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.654487
• LogD (pH = 7.4): 4.10713
• Log P: 4.1174207
• 摩尔折射率: 95.9794 cm^3
• 极化性: 35.8571 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 4.08
• LOG S: -4.36
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5