N-[1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 585515
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: C(=O)(NC(c1cc(cc(c1)F)F)C)CN(C1CCNCC1)C
• Canonical SMILES: O=C(NC(c1cc(F)cc(c1)F)C)CN(C1CCNCC1)C
• InChI: InChI=1S/C16H23F2N3O/c1-11(12-7-13(17)9-14(18)8-12)20-16(22)10-21(2)15-3-5-19-6-4-15/h7-9,11,15,19H,3-6,10H2,1-2H3,(H,20,22)
• InChIKey: YUIBSPAXAZIAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[1-(3,5-difluorophenyl)ethyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 13.097482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1649108
• LogD (pH = 7.4): -1.5967797
• Log P: 1.1550964
• 摩尔折射率: 82.4122 cm^3
• 极化性: 31.62437 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5