2-(2,6-difluorophenyl)-N-[(1-propylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 646001
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: c1(CC(=O)NCC2CCN(CC2)CCC)c(F)cccc1F
• Canonical SMILES: CCCN1CCC(CC1)CNC(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H24F2N2O/c1-2-8-21-9-6-13(7-10-21)12-20-17(22)11-14-15(18)4-3-5-16(14)19/h3-5,13H,2,6-12H2,1H3,(H,20,22)
• InChIKey: BKSRRYBTSDSNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-[(1-propylpiperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-[(1-propylpiperidin-4-yl)methyl]acetamide
• 别名: 2-(2,6-difluorophenyl)-N-[(1-propylpiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.783611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.737924
• LogD (pH = 7.4): 0.4282469
• Log P: 2.6798687
• 摩尔折射率: 84.059 cm^3
• 极化性: 31.928253 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6