1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine

• ChemBase ID: 617601
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(C1)Oc1ccccc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-24-11-13-25(14-12-24)15-16-27-23-10-6-5-7-20(23)17-26-18-22(19-26)28-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3
• InChIKey: ZBNJYCPECLRYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine
• Synonyms: 1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.38879746
• LogD (pH = 7.4): 2.2414994
• Log P: 3.1550272
• Molar Refractivity: 113.3865 cm^3
• Polarizability: 44.67692 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.77
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 8