4-[3-(2-ethylphenoxy)azetidin-1-yl]piperidine

• ChemBase ID: 525514
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(CC(C1)Oc1c(CC)cccc1)C1CCNCC1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C1CCNCC1
• InChI: InChI=1S/C16H24N2O/c1-2-13-5-3-4-6-16(13)19-15-11-18(12-15)14-7-9-17-10-8-14/h3-6,14-15,17H,2,7-12H2,1H3
• InChIKey: VNJLNXUSOULYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethylphenoxy)azetidin-1-yl]piperidine
• IUPAC Traditional name: 4-[3-(2-ethylphenoxy)azetidin-1-yl]piperidine
• Synonyms: 4-[3-(2-ethylphenoxy)azetidin-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.3627049
• LogD (pH = 7.4): -0.37548384
• Log P: 2.3242095
• Molar Refractivity: 78.0401 cm^3
• Polarizability: 30.959185 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.8
• LOG S: -2.48
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1