1-(morpholin-4-yl)-3-[2-(pyridin-4-yl)phenoxy]propan-2-ol

• ChemBase ID: 555607
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(CC(COc2c(c3ccncc3)cccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1ccccc1c1ccncc1
• InChI: InChI=1S/C18H22N2O3/c21-16(13-20-9-11-22-12-10-20)14-23-18-4-2-1-3-17(18)15-5-7-19-8-6-15/h1-8,16,21H,9-14H2
• InChIKey: LXLILTMMEJERAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[2-(pyridin-4-yl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[2-(pyridin-4-yl)phenoxy]propan-2-ol
• Synonyms: 1-morpholin-4-yl-3-(2-pyridin-4-ylphenoxy)propan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -1.82
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.101579964
• LogD (pH = 7.4): 1.3287021
• Log P: 1.4149367
• Molar Refractivity: 88.5566 cm^3
• Polarizability: 36.06382 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.07876
• H Acceptors: 5