4-cyclopentanecarbonyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 508074
• 分子式: C18H22F3NO2
• 平均质量: 341.3679896
• 单一同位素质量: 341.16026361
• SMILES: N1(C(=O)C2CCCC2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C18H22F3NO2/c19-18(20,21)15-7-3-4-13(10-15)11-16-12-22(8-9-24-16)17(23)14-5-1-2-6-14/h3-4,7,10,14,16H,1-2,5-6,8-9,11-12H2
• InChIKey: GOLGHJOITIUMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-cyclopentanecarbonyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(cyclopentylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8182461
• LogD (pH = 7.4): 3.8182468
• Log P: 3.8182468
• 摩尔折射率: 84.9465 cm^3
• 极化性: 32.095528 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.57
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3