3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 864017
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C(=O)CCC)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H21NO3/c1-2-4-15(18)17-8-7-13(11-17)9-12-5-3-6-14(10-12)16(19)20/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,20)
• InChIKey: PBDMCWGBRJPVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 3-[(1-butyryl-3-pyrrolidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1023009
• LogD (pH = 7.4): -0.5639639
• Log P: 2.5688941
• Molar Refractivity: 77.452 cm^3
• Polarizability: 29.707294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.72
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5