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

• ChemBase ID: 217141
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCCCCN1CCCCC1c1cccnc1)C(=O)C
• InChI: InChI=1S/C23H30N2O3/c1-18(26)19-10-11-22(23(16-19)27-2)28-15-6-5-14-25-13-4-3-9-21(25)20-8-7-12-24-17-20/h7-8,10-12,16-17,21H,3-6,9,13-15H2,1-2H3
• InChIKey: RJROGNNLCSDZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273051
• PubChem CID: 16407259

CALCULATED PROPERTIES

• Acid pKa: 16.142231
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.0016653937
• LogD (pH = 7.4): 1.5634198
• Log P: 3.2284517
• Molar Refractivity: 111.1842 cm^3
• Polarizability: 43.32391 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds