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

• ChemBase ID: 337138
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(CC(COc2c(c3cnccc3)cccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1ccccc1c1cccnc1
• InChI: InChI=1S/C18H22N2O3/c21-16(13-20-8-10-22-11-9-20)14-23-18-6-2-1-5-17(18)15-4-3-7-19-12-15/h1-7,12,16,21H,8-11,13-14H2
• InChIKey: NLHDVHGUFPGRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11592235
• LogD (pH = 7.4): 1.3296211
• Log P: 1.4149367
• Molar Refractivity: 88.5566 cm^3
• Polarizability: 36.065777 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -1.56
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6