4-{1-[(2-fluoro-5-methylphenyl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 647136
• Molecular Formular: C16H17FN2
• Molecular Mass: 256.3179832
• Monoisotopic Mass: 256.13757677
• SMILES: N1(Cc2c(ccc(c2)C)F)CC(C1)c1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CC(C1)c1ccncc1)F
• InChI: InChI=1S/C16H17FN2/c1-12-2-3-16(17)14(8-12)9-19-10-15(11-19)13-4-6-18-7-5-13/h2-8,15H,9-11H2,1H3
• InChIKey: OWTUQJKFRHZDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-fluoro-5-methylphenyl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[(2-fluoro-5-methylphenyl)methyl]azetidin-3-yl}pyridine
• Synonyms: 4-[1-(2-fluoro-5-methylbenzyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7867956
• LogD (pH = 7.4): 2.4819493
• Log P: 2.8546557
• Molar Refractivity: 75.1092 cm^3
• Polarizability: 28.517223 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.29
• LOG S: -0.72
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3