1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase ID: 578636
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3/c18-14-3-1-2-4-15(14)24-13-9-21(10-13)16(22)11-20-7-5-12(6-8-20)17(19)23/h1-4,12-13H,5-11H2,(H2,19,23)
• InChIKey: SNMHAOHUBIZQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• Synonyms: 1-{2-[3-(2-chlorophenoxy)-1-azetidinyl]-2-oxoethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3115972
• LogD (pH = 7.4): 0.33854172
• Log P: 0.7110667
• Molar Refractivity: 90.9506 cm^3
• Polarizability: 35.681206 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.48
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5