4-[1-(2-acetamidoacetyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 830400
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)CNC(=O)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-11(19)17-9-15(20)18-8-2-3-14(10-18)12-4-6-13(7-5-12)16(21)22/h4-7,14H,2-3,8-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: TVWFUTXDSFPXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-acetamidoacetyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2-acetamidoacetyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(N-acetylglycyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1265188
• LogD (pH = 7.4): -2.8007257
• Log P: 0.3185064
• Molar Refractivity: 81.0276 cm^3
• Polarizability: 30.958614 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.47
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4