1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 847525
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: C(=O)(N1CCC(CC1)(F)F)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(F)F)c1cccc(c1)F)C
• InChI: InChI=1S/C15H19F3N2O/c1-19(2)13(11-4-3-5-12(16)10-11)14(21)20-8-6-15(17,18)7-9-20/h3-5,10,13H,6-9H2,1-2H3
• InChIKey: AJSKMNZBWCRPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
• 别名: 2-(4,4-difluoro-1-piperidinyl)-1-(3-fluorophenyl)-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): 0.99260217
• LogD (pH = 7.4): 2.3246224
• Log P: 2.4574177
• 摩尔折射率: 73.8652 cm^3
• 极化性: 28.087492 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: 2.26
• LOG S: -3.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3