2-chloro-4-[1-(propan-2-yl)piperidin-4-yl]pyridine

• ChemBase ID: 62079
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(CCC(c2cc(ncc2)Cl)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C13H19ClN2/c1-10(2)16-7-4-11(5-8-16)12-3-6-15-13(14)9-12/h3,6,9-11H,4-5,7-8H2,1-2H3
• InChIKey: BJYQHAGJVAJTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[1-(propan-2-yl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 2-chloro-4-(1-isopropylpiperidin-4-yl)pyridine
• Synonyms: 2'-Chloro-1-isopropyl-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl

Database IDs

• MDL Number: MFCD19691492
• PubChem SID: 162027818
• PubChem CID: 66509908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.49080327
• LogD (pH = 7.4): 0.92458105
• Log P: 2.8412912
• Molar Refractivity: 69.6503 cm^3
• Polarizability: 26.806435 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false