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

• ChemBase编号: 777379
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1cc(CCC2CN(C(=O)CCN)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16(23)8-9-21/h1,3,5,11,14H,2,4,6-10,12,21H2
• InChIKey: XQDWJJRUNGORKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 3-oxo-3-(3-{2-[3-(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: 31.688643 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