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

• ChemBase编号: 664501
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: N1(C(=O)CN2CCOCC2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C20H27F3N2O2/c21-20(22,23)18-6-2-1-5-17(18)8-7-16-4-3-9-25(14-16)19(26)15-24-10-12-27-13-11-24/h1-2,5-6,16H,3-4,7-15H2
• InChIKey: GBMFDPPZRFNAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 4-[2-oxo-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8181772
• LogD (pH = 7.4): 3.1983657
• Log P: 3.2061906
• 摩尔折射率: 98.6471 cm^3
• 极化性: 37.198578 Å^3
• 极化表面积: 32.78 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: 3.7
• LOG S: -5.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6