3-(2-acetamidoacetamido)-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase ID: 732379
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(c2c(NC(=O)CNC(=O)C)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)CNC(=O)C
• InChI: InChI=1S/C17H24N4O3/c1-11-5-3-4-8-21(11)15-7-6-13(17(18)24)9-14(15)20-16(23)10-19-12(2)22/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,18,24)(H,19,22)(H,20,23)
• InChIKey: GDOMWCBPILXIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-acetamidoacetamido)-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-(2-acetamidoacetamido)-4-(2-methylpiperidin-1-yl)benzamide
• Synonyms: 3-{[(acetylamino)acetyl]amino}-4-(2-methylpiperidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619419
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33029515
• LogD (pH = 7.4): 0.3312832
• Log P: 0.33129826
• Molar Refractivity: 93.7923 cm^3
• Polarizability: 34.427456 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.95
• LOG S: -2.44
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5