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

• ChemBase编号: 564859
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(c1cc(CCC2CN(C(=O)CN)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c17-16(18,19)14-5-1-3-12(9-14)6-7-13-4-2-8-21(11-13)15(22)10-20/h1,3,5,9,13H,2,4,6-8,10-11,20H2
• InChIKey: NWZPTXXCIFYEQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12113817
• LogD (pH = 7.4): 1.8052219
• Log P: 2.6090627
• 摩尔折射率: 79.5033 cm^3
• 极化性: 29.865824 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.08
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5