4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 702139
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H28N2O3/c1-2-17-6-3-4-8-21(17)27-20-15-24(16-20)22(25)18-9-11-23(12-10-18)14-19-7-5-13-26-19/h3-8,13,18,20H,2,9-12,14-16H2,1H3
• InChIKey: TZGCNGCPLCGAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• Synonyms: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1-(2-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.283277
• Log P: 3.1786911
• Molar Refractivity: 104.8847 cm^3
• Polarizability: 40.759315 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5095016

供应商提供(Chembridge)

• Log P: 3.19
• LOG S: -4.61
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0