2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}acetamide

• ChemBase编号: 338678
• 分子式: C13H17F2N3O
• 平均质量: 269.2903864
• 单一同位素质量: 269.13396862
• SMILES: N1(CC(=O)N)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H17F2N3O/c14-11-4-3-9(6-12(11)15)17-10-2-1-5-18(7-10)8-13(16)19/h3-4,6,10,17H,1-2,5,7-8H2,(H2,16,19)
• InChIKey: PQGZXXWEYKYXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5580717
• LogD (pH = 7.4): 0.75931114
• Log P: 0.88667756
• 摩尔折射率: 69.8217 cm^3
• 极化性: 25.77649 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4