1-{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}piperidine

• ChemBase ID: 767942
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H25ClN2O2/c1-21-16-9-13(8-15(18)17(16)22-2)10-19-11-14(12-19)20-6-4-3-5-7-20/h8-9,14H,3-7,10-12H2,1-2H3
• InChIKey: LEAZUDYIFTZFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}piperidine
• Synonyms: 1-[1-(3-chloro-4,5-dimethoxybenzyl)azetidin-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.012422687
• LogD (pH = 7.4): 1.7453876
• Log P: 2.9605975
• Molar Refractivity: 90.1942 cm^3
• Polarizability: 35.41824 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.58
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5