3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 371343
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(17-6-2-5-16(13-17)20-23-9-10-24-20)25-11-3-8-19(14-25)15-4-1-7-18(12-15)22(27)28/h1-2,4-7,9-10,12-13,19H,3,8,11,14H2,(H,23,24)(H,27,28)
• InChIKey: GJJCRXQJRVPODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.038423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8691759
• LogD (pH = 7.4): 0.8002606
• Log P: 1.9282955
• Molar Refractivity: 116.951 cm^3
• Polarizability: 40.63178 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.17
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4