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

• ChemBase ID: 744336
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(C(=O)c2[nH]ccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H18N2O3/c20-16(15-7-2-8-18-15)19-9-3-6-14(11-19)12-4-1-5-13(10-12)17(21)22/h1-2,4-5,7-8,10,14,18H,3,6,9,11H2,(H,21,22)
• InChIKey: NZKLSYDAIKMTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.807652
• LogD (pH = 7.4): -0.857257
• Log P: 2.2778494
• Molar Refractivity: 83.5309 cm^3
• Polarizability: 31.280022 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.08
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3