1-(4-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol

• ChemBase ID: 78636
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: N1(CC(COc2ccc(cc2)OC)O)CCC(c2c(cccc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OCC(CN1CCC(CC1)c1ccccc1OC)O
• InChI: InChI=1S/C22H29NO4/c1-25-19-7-9-20(10-8-19)27-16-18(24)15-23-13-11-17(12-14-23)21-5-3-4-6-22(21)26-2/h3-10,17-18,24H,11-16H2,1-2H3
• InChIKey: AYVJLCPSUQEMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
• IUPAC Traditional name: 1-(4-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
• Synonyms: 1-(4-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperidino]propan-2-ol

Database IDs

• MDL Number: MFCD01763471
• PubChem SID: 162043399
• PubChem CID: 2774079

CALCULATED PROPERTIES

• Acid pKa: 14.079094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3142753
• LogD (pH = 7.4): 2.0712528
• Log P: 3.159731
• Molar Refractivity: 106.2148 cm^3
• Polarizability: 41.706367 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true