3-(4-aminopiperidin-1-yl)-1-(6-chloropyridin-3-yl)propan-1-one

• ChemBase ID: 808941
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: C(=O)(CCN1CCC(CC1)N)c1cnc(cc1)Cl
• Canonical SMILES: NC1CCN(CC1)CCC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C13H18ClN3O/c14-13-2-1-10(9-16-13)12(18)5-8-17-6-3-11(15)4-7-17/h1-2,9,11H,3-8,15H2
• InChIKey: HEPZQQJHMHCTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)-1-(6-chloropyridin-3-yl)propan-1-one
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)-1-(6-chloropyridin-3-yl)propan-1-one
• Synonyms: 3-(4-AMINO-PIPERIDIN-1-YL)-1-(6-CHLORO-PYRIDIN-3-YL)-PROPAN-1-ONE

Database IDs

• CAS Number: 886363-81-1

CALCULATED PROPERTIES

• Acid pKa: 15.186442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8807406
• LogD (pH = 7.4): -2.2138689
• Log P: 0.47713178
• Molar Refractivity: 73.6802 cm^3
• Polarizability: 28.47589 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%