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

• ChemBase ID: 682669
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-21(2,3)23-11-9-18(14-23)19(24)22-10-5-8-17(13-22)15-6-4-7-16(12-15)20(25)26/h4,6-7,9,11-12,14,17H,5,8,10,13H2,1-3H3,(H,25,26)
• InChIKey: JQZYUPKEYMOHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1652865
• LogD (pH = 7.4): 0.5003778
• Log P: 3.635484
• Molar Refractivity: 102.3557 cm^3
• Polarizability: 38.55259 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: 2.89
• LOG S: -4.25
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4