1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 563498
• 分子式: C15H19F2NO2
• 平均质量: 283.3136664
• 单一同位素质量: 283.13838529
• SMILES: N1(C(=O)CO)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C15H19F2NO2/c16-13-6-5-12(14(17)8-13)4-3-11-2-1-7-18(9-11)15(20)10-19/h5-6,8,11,19H,1-4,7,9-10H2
• InChIKey: YYXBAQGHIURALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1234999
• LogD (pH = 7.4): 2.1234996
• Log P: 2.1234999
• 摩尔折射率: 72.3049 cm^3
• 极化性: 27.337326 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4