4-oxo-4-[2-(pyridin-3-yl)piperidin-1-yl]butanoic acid hydrochloride

• ChemBase ID: 190659
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: N1(C(=O)CCC(=O)O)C(c2cnccc2)CCCC1.Cl
• Canonical SMILES: OC(=O)CCC(=O)N1CCCCC1c1cccnc1.Cl
• InChI: InChI=1S/C14H18N2O3.ClH/c17-13(6-7-14(18)19)16-9-2-1-5-12(16)11-4-3-8-15-10-11;/h3-4,8,10,12H,1-2,5-7,9H2,(H,18,19);1H
• InChIKey: GRPUBLQWYRZBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[2-(pyridin-3-yl)piperidin-1-yl]butanoic acid hydrochloride
• IUPAC Traditional name: 4-oxo-4-[2-(pyridin-3-yl)piperidin-1-yl]butanoic acid hydrochloride

Database IDs

• PubChem SID: 164246569
• PubChem CID: 52993705

CALCULATED PROPERTIES

• Acid pKa: 4.0251474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7076211
• LogD (pH = 7.4): -2.3625948
• Log P: -0.16094464
• Molar Refractivity: 69.4205 cm^3
• Polarizability: 27.020222 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds