1-(4,4-difluoropiperidin-1-yl)-2-(naphthalen-2-yloxy)propan-1-one

• ChemBase编号: 347652
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: C(=O)(N1CCC(CC1)(F)F)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H19F2NO2/c1-13(17(22)21-10-8-18(19,20)9-11-21)23-16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12-13H,8-11H2,1H3
• InChIKey: GFRDBUKIPBJJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-2-(naphthalen-2-yloxy)propan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-2-(naphthalen-2-yloxy)propan-1-one
• 别名: 4,4-difluoro-1-[2-(2-naphthyloxy)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 17.288687
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5619323
• LogD (pH = 7.4): 3.5619323
• Log P: 3.5619323
• 摩尔折射率: 82.7681 cm^3
• 极化性: 33.0968 Å^3
• 极化表面积: 29.54 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: 3.1
• LOG S: -4.18
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3