2-[4-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 439515
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: c1(CCC2CN(Cc3ccc(OCC(=O)N)cc3)CCC2)c(F)cccc1F
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H26F2N2O2/c23-20-4-1-5-21(24)19(20)11-8-16-3-2-12-26(13-16)14-17-6-9-18(10-7-17)28-15-22(25)27/h1,4-7,9-10,16H,2-3,8,11-15H2,(H2,25,27)
• InChIKey: SQKLOFLKKLOMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[4-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.339138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.776249
• LogD (pH = 7.4): 2.3919334
• Log P: 3.9516962
• 摩尔折射率: 105.3141 cm^3
• 极化性: 40.27245 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.37
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8