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

• ChemBase编号: 416476
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: C(c1cc(CCC2CN(C(=O)CCOC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-24-11-9-17(23)22-10-3-5-15(13-22)8-7-14-4-2-6-16(12-14)18(19,20)21/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: SQDUNBVDTZUQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-methoxy-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 1-(3-methoxypropanoyl)-3-{2-[3-(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: 32.730366 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: -4.56
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5