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

• ChemBase ID: 124526
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N3O3/c20-14(5-6-15(21)22)19-9-7-11(8-10-19)16-17-12-3-1-2-4-13(12)18-16/h1-4,11H,5-10H2,(H,17,18)(H,21,22)
• InChIKey: KARFXRYLCFLMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218879
• PubChem CID: 51044032

CALCULATED PROPERTIES

• Acid pKa: 4.1014214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55099344
• LogD (pH = 7.4): -2.0779743
• Log P: -0.34119144
• Molar Refractivity: 80.3 cm^3
• Polarizability: 32.209743 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true