1-cyclobutanecarbonyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidine

• ChemBase ID: 367962
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-2-16-5-3-8-19(13-16)27-20-14-24(15-20)22(26)18-9-11-23(12-10-18)21(25)17-6-4-7-17/h3,5,8,13,17-18,20H,2,4,6-7,9-12,14-15H2,1H3
• InChIKey: WLJKWYIXXZEBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidine
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidine
• Synonyms: 1-(cyclobutylcarbonyl)-4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.84523
• LogD (pH = 7.4): 2.8452306
• Log P: 2.8452306
• Molar Refractivity: 104.1526 cm^3
• Polarizability: 40.625126 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.41
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5