5-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 123842
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(C(=O)CCCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N3O3/c21-15(6-3-7-16(22)23)20-10-8-12(9-11-20)17-18-13-4-1-2-5-14(13)19-17/h1-2,4-5,12H,3,6-11H2,(H,18,19)(H,22,23)
• InChIKey: PEWZJVLKRLYRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-5-oxopentanoic acid

Database IDs

• PubChem SID: 162218195
• PubChem CID: 45491550

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.416455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15423767
• LogD (pH = 7.4): -1.4173065
• Log P: 0.32974276
• Molar Refractivity: 84.901 cm^3
• Polarizability: 34.049072 Å^3
• Polar Surface Area: 86.29 Å^2