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

• ChemBase编号: 825486
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1c(CCC2CN(C(=O)CCN)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NCCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)15-6-2-1-5-14(15)8-7-13-4-3-11-22(12-13)16(23)9-10-21/h1-2,5-6,13H,3-4,7-12,21H2
• InChIKey: QLUFLCWXMGMMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-amino-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.087976165
• LogD (pH = 7.4): 1.1347612
• Log P: 2.8460755
• 摩尔折射率: 84.2027 cm^3
• 极化性: 31.689434 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.33
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6