1-(4-methoxyphenyl)-3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

• ChemBase ID: 213516
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(CCc1ccc(cc1)OC)(O)C
• Canonical SMILES: COc1ccc(cc1)CCC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C24H30N2O2/c1-24(27,15-13-20-9-11-22(28-2)12-10-20)14-6-18-26-17-4-3-8-23(26)21-7-5-16-25-19-21/h5,7,9-12,16,19,23,27H,3-4,8,13,15,17-18H2,1-2H3
• InChIKey: IRUDFFVUOWSUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

Database IDs

• PubChem SID: 164269426
• PubChem CID: 4967505

CALCULATED PROPERTIES

• Acid pKa: 13.490632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.174951
• LogD (pH = 7.4): 3.7498662
• Log P: 4.031221
• Molar Refractivity: 113.8519 cm^3
• Polarizability: 43.895397 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds