4-{1-[(2,2-dimethyloxan-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 608745
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(CC(C1)c1ccncc1)CC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H24N2O/c1-16(2)9-13(5-8-19-16)10-18-11-15(12-18)14-3-6-17-7-4-14/h3-4,6-7,13,15H,5,8-12H2,1-2H3
• InChIKey: QSMQDZZVWFHQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2,2-dimethyloxan-4-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[(2,2-dimethyloxan-4-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 4-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.602749
• LogD (pH = 7.4): 0.088689
• Log P: 1.5929979
• Molar Refractivity: 77.5895 cm^3
• Polarizability: 30.374449 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -0.31
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3