2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-fluoropiperidin-1-yl)ethan-1-one

• ChemBase编号: 498334
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: C(=O)(N1CCC(CC1)F)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: FC1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C15H20F2N2O/c1-18(2)14(11-3-5-12(16)6-4-11)15(20)19-9-7-13(17)8-10-19/h3-6,13-14H,7-10H2,1-2H3
• InChIKey: WYIGCGILCROSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-fluoropiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-fluoropiperidin-1-yl)ethanone
• 别名: 1-(4-fluorophenyl)-2-(4-fluoro-1-piperidinyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.029559476
• LogD (pH = 7.4): 1.4332821
• Log P: 1.596845
• 摩尔折射率: 74.2948 cm^3
• 极化性: 28.291407 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3