1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}piperidine

• ChemBase ID: 503388
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(CC2(c3ccccc3)COCC2)CC(N2CCCCC2)C1
• Canonical SMILES: C1CCN(CC1)C1CN(C1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-3-7-17(8-4-1)19(9-12-22-16-19)15-20-13-18(14-20)21-10-5-2-6-11-21/h1,3-4,7-8,18H,2,5-6,9-16H2
• InChIKey: AUUDLYJYWIDMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}piperidine
• Synonyms: 1-{1-[(3-phenyltetrahydrofuran-3-yl)methyl]azetidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42448062
• LogD (pH = 7.4): 1.287148
• Log P: 2.5923526
• Molar Refractivity: 90.882 cm^3
• Polarizability: 35.770973 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -2.19
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4