3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase ID: 542430
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C17H22FN3O3/c18-15-6-2-1-4-13(15)11-24-14-9-21(10-14)16(22)12-5-3-7-20(8-12)17(19)23/h1-2,4,6,12,14H,3,5,7-11H2,(H2,19,23)
• InChIKey: GUQSKVBUJNYWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide
• Synonyms: 3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6613874
• LogD (pH = 7.4): 0.66138756
• Log P: 0.66138756
• Molar Refractivity: 86.3532 cm^3
• Polarizability: 33.112694 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -3.08
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4