3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine

• ChemBase ID: 422977
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(C(=O)c2c(ccnc2)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C18H20N2O2/c1-12-7-8-19-9-16(12)18(21)20-10-15(11-20)22-17-13(2)5-4-6-14(17)3/h4-9,15H,10-11H2,1-3H3
• InChIKey: LTNWJCGRELWGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-4-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0797694
• LogD (pH = 7.4): 3.1254983
• Log P: 3.1261218
• Molar Refractivity: 86.1499 cm^3
• Polarizability: 32.62305 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.01
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3