methyl 4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butanoate

• ChemBase编号: 788485
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C(c1c(CCC2CN(C(=O)CCC(=O)OC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c1-26-18(25)11-10-17(24)23-12-4-5-14(13-23)8-9-15-6-2-3-7-16(15)19(20,21)22/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: CLUDWPNRXBLFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butanoate
• 别名: methyl 4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)butanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5039492
• LogD (pH = 7.4): 3.5039494
• Log P: 3.5039494
• 摩尔折射率: 91.806 cm^3
• 极化性: 34.700558 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.72
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6