3-methyl-2-(3-methylphenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one

• ChemBase ID: 340455
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)C(Oc2cc(ccc2)C)C(C)C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)OC(C(=O)N1CC(C1)c1cccnc1)C(C)C
• InChI: InChI=1S/C20H24N2O2/c1-14(2)19(24-18-8-4-6-15(3)10-18)20(23)22-12-17(13-22)16-7-5-9-21-11-16/h4-11,14,17,19H,12-13H2,1-3H3
• InChIKey: JVICHCQCLUDUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(3-methylphenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-2-(3-methylphenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• Synonyms: 3-{1-[3-methyl-2-(3-methylphenoxy)butanoyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.473684
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1029155
• LogD (pH = 7.4): 3.1863341
• Log P: 3.1875381
• Molar Refractivity: 94.003 cm^3
• Polarizability: 36.676968 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -2.66
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5