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

• ChemBase ID: 488728
• Molecular Formular: C16H14F2N2O2
• Molecular Mass: 304.2913664
• Monoisotopic Mass: 304.10233414
• SMILES: C1(Oc2c(CN3CC(C3)c3ncccc3)cccc2O1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H14F2N2O2/c17-16(18)21-14-6-3-4-11(15(14)22-16)8-20-9-12(10-20)13-5-1-2-7-19-13/h1-7,12H,8-10H2
• InChIKey: XQVWQFUGHVXHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3737419
• LogD (pH = 7.4): 3.468247
• Log P: 3.5366979
• Molar Refractivity: 73.1583 cm^3
• Polarizability: 29.042824 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -1.57
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3