3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

• ChemBase ID: 446502
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(=O)Nc2cc(CN3CCCCC3)ccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H26FN3O2/c23-20-9-2-3-10-21(20)28-19-15-26(16-19)22(27)24-18-8-6-7-17(13-18)14-25-11-4-1-5-12-25/h2-3,6-10,13,19H,1,4-5,11-12,14-16H2,(H,24,27)
• InChIKey: FPKQWYCWSKMUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• IUPAC Traditional name: 3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• Synonyms: 3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.749945
• LogD (pH = 7.4): 2.448199
• Log P: 3.7915194
• Molar Refractivity: 108.5456 cm^3
• Polarizability: 41.06755 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.33
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5