3-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 332664
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: C(c1c(CCC2CN(C(=O)CCOC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-24-12-10-17(23)22-11-4-5-14(13-22)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: CBWAHLJHKDBRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 1-(3-methoxypropanoyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5960836
• LogD (pH = 7.4): 3.5960836
• Log P: 3.5960836
• 摩尔折射率: 87.2964 cm^3
• 极化性: 32.73115 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5