3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 353614
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(cn(c(c1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-14(23)18-10-19(21(2)11-18)13-22-8-4-7-17(12-22)15-5-3-6-16(9-15)20(24)25/h3,5-6,9-11,17H,4,7-8,12-13H2,1-2H3,(H,24,25)
• InChIKey: SESDUWCYVWWTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7730808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017698657
• LogD (pH = 7.4): -0.06839186
• Log P: -0.014831224
• Molar Refractivity: 98.5013 cm^3
• Polarizability: 37.218277 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.71
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5