4-(4-{4-[2-(pyridin-3-yl)piperidin-1-yl]butoxy}phenyl)butan-2-one

• ChemBase ID: 217290
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1ccc(CCC(=O)C)cc1
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H32N2O2/c1-20(27)9-10-21-11-13-23(14-12-21)28-18-5-4-17-26-16-3-2-8-24(26)22-7-6-15-25-19-22/h6-7,11-15,19,24H,2-5,8-10,16-18H2,1H3
• InChIKey: ZDJWZOVLYUADGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{4-[2-(pyridin-3-yl)piperidin-1-yl]butoxy}phenyl)butan-2-one
• IUPAC Traditional name: 4-(4-{4-[2-(pyridin-3-yl)piperidin-1-yl]butoxy}phenyl)butan-2-one

Database IDs

• PubChem SID: 164273200
• PubChem CID: 16407372

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9902409
• LogD (pH = 7.4): 2.532633
• Log P: 4.240418
• Molar Refractivity: 113.7779 cm^3
• Polarizability: 44.52632 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds