3-({4-[(dipropylamino)methyl]phenyl}formamido)-5-methylhexanoic acid

• ChemBase ID: 522352
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C(=O)(NC(CC(=O)O)CC(C)C)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NC(CC(=O)O)CC(C)C)CCC
• InChI: InChI=1S/C21H34N2O3/c1-5-11-23(12-6-2)15-17-7-9-18(10-8-17)21(26)22-19(13-16(3)4)14-20(24)25/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)(H,24,25)
• InChIKey: ANEZRECORIGEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(dipropylamino)methyl]phenyl}formamido)-5-methylhexanoic acid
• IUPAC Traditional name: 3-({4-[(dipropylamino)methyl]phenyl}formamido)-5-methylhexanoic acid
• Synonyms: 3-({4-[(dipropylamino)methyl]benzoyl}amino)-5-methylhexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.964222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3925107
• LogD (pH = 7.4): 1.4009333
• Log P: 1.4018139
• Molar Refractivity: 105.9974 cm^3
• Polarizability: 40.97272 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 12