4-{1-[(4-methoxynaphthalen-1-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 489422
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: N1(CC(C1)c1ccncc1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H20N2O/c1-23-20-7-6-16(18-4-2-3-5-19(18)20)12-22-13-17(14-22)15-8-10-21-11-9-15/h2-11,17H,12-14H2,1H3
• InChIKey: XEGWPBDLCKJMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-methoxynaphthalen-1-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[(4-methoxynaphthalen-1-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 4-{1-[(4-methoxy-1-naphthyl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.071100086
• LogD (pH = 7.4): 1.8636568
• Log P: 3.030338
• Molar Refractivity: 92.765 cm^3
• Polarizability: 37.221703 Å^3
• Polar Surface Area: 25.36 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: 2.92
• LOG S: -1.61
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4