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

• ChemBase ID: 217176
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1c(C(=O)CC)cccc1
• Canonical SMILES: CCC(=O)c1ccccc1OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H30N2O2/c1-2-22(26)20-11-3-4-13-23(20)27-17-8-7-16-25-15-6-5-12-21(25)19-10-9-14-24-18-19/h3-4,9-11,13-14,18,21H,2,5-8,12,15-17H2,1H3
• InChIKey: HTCFVNAHTFRWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273086
• PubChem CID: 16407284

CALCULATED PROPERTIES

• Acid pKa: 16.212141
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3079503
• LogD (pH = 7.4): 3.0746534
• Log P: 4.086659
• Molar Refractivity: 109.3479 cm^3
• Polarizability: 42.6634 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds