4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)piperidine

• ChemBase ID: 850184
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H25FN2O2/c1-13(2)20-9-7-14(8-10-20)18(22)21-11-15(12-21)23-17-6-4-3-5-16(17)19/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: HDIDXBSCKQGAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)piperidine
• IUPAC Traditional name: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-isopropylpiperidine
• Synonyms: 4-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-1-isopropylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9832294
• LogD (pH = 7.4): 0.4256817
• Log P: 2.3520663
• Molar Refractivity: 87.6228 cm^3
• Polarizability: 34.045773 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.66
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4