2-(2,4-difluorophenoxy)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 535569
• 分子式: C19H19F2NO3
• 平均质量: 347.3558664
• 单一同位素质量: 347.13329991
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C19H19F2NO3/c20-15-6-7-17(16(21)12-15)25-13-18(23)22-10-8-19(24,9-11-22)14-4-2-1-3-5-14/h1-7,12,24H,8-11,13H2
• InChIKey: VJBISUBQIGDEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.996326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1856728
• LogD (pH = 7.4): 2.1856725
• Log P: 2.1856728
• 摩尔折射率: 88.8807 cm^3
• 极化性: 33.973473 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4