4-{1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 553264
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)n(ccc1)C(C)C
• Canonical SMILES: O=C(c1cccn1C(C)C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-14(2)22-12-4-6-18(22)19(23)21-11-3-5-17(13-21)15-7-9-16(10-8-15)20(24)25/h4,6-10,12,14,17H,3,5,11,13H2,1-2H3,(H,24,25)
• InChIKey: ACUFQKHQOIJSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-[1-(1-isopropylpyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.829883
• LogD (pH = 7.4): 0.15567674
• Log P: 3.2749083
• Molar Refractivity: 97.595 cm^3
• Polarizability: 36.713936 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.54
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4