1-(3-methoxy-4-{3-[2-(pyridin-3-yl)piperidin-1-yl]propoxy}phenyl)ethan-1-one

• ChemBase ID: 216797
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCCCN1CCCCC1c1cccnc1)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-17(25)18-9-10-21(22(15-18)26-2)27-14-6-13-24-12-4-3-8-20(24)19-7-5-11-23-16-19/h5,7,9-11,15-16,20H,3-4,6,8,12-14H2,1-2H3
• InChIKey: GBKABQYFPHCHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-{3-[2-(pyridin-3-yl)piperidin-1-yl]propoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-methoxy-4-{3-[2-(pyridin-3-yl)piperidin-1-yl]propoxy}phenyl)ethanone

Database IDs

• PubChem SID: 164272707
• PubChem CID: 16406998

CALCULATED PROPERTIES

• Acid pKa: 16.14218
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42938972
• LogD (pH = 7.4): 2.1613717
• Log P: 2.711089
• Molar Refractivity: 106.5396 cm^3
• Polarizability: 41.480858 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds