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

• ChemBase编号: 725559
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: c1(CCC2CN(Cc3cc(OCC(=O)N)ccc3)CCC2)c(F)cccc1F
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H26F2N2O2/c23-20-7-2-8-21(24)19(20)10-9-16-5-3-11-26(13-16)14-17-4-1-6-18(12-17)28-15-22(25)27/h1-2,4,6-8,12,16H,3,5,9-11,13-15H2,(H2,25,27)
• InChIKey: VBOTYWRBFCDFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7925461
• LogD (pH = 7.4): 2.4211333
• Log P: 3.9516962
• 摩尔折射率: 105.3141 cm^3
• 极化性: 40.272484 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