3-[1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 688659
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cc(n(c1C)C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-13-10-18(14(2)21(13)3)19(23)22-9-5-8-17(12-22)15-6-4-7-16(11-15)20(24)25/h4,6-7,10-11,17H,5,8-9,12H2,1-3H3,(H,24,25)
• InChIKey: UEWZXRIBEZOUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5104494
• LogD (pH = 7.4): -0.15445925
• Log P: 2.9806468
• Molar Refractivity: 98.8495 cm^3
• Polarizability: 36.560154 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.89
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3