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

• ChemBase ID: 181497
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: c1c(c(OCC(CN2CCCCC2)O)ccc1C(O)CC)OC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OCC(CN1CCCCC1)O)O
• InChI: InChI=1S/C18H29NO4/c1-3-16(21)14-7-8-17(18(11-14)22-2)23-13-15(20)12-19-9-5-4-6-10-19/h7-8,11,15-16,20-21H,3-6,9-10,12-13H2,1-2H3
• InChIKey: WGYOXLHUEHBVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237407
• PubChem CID: 3718545

CALCULATED PROPERTIES

• Acid pKa: 13.923327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9639579
• LogD (pH = 7.4): 0.7384173
• Log P: 2.0683267
• Molar Refractivity: 90.8667 cm^3
• Polarizability: 35.8117 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds