4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase ID: 335977
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C17H21FN4O/c18-15-2-3-17(22-5-1-4-19-22)14(10-15)11-20-12-16(13-20)21-6-8-23-9-7-21/h1-5,10,16H,6-9,11-13H2
• InChIKey: MSSIHMYXUZPPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine
• Synonyms: 4-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]azetidin-3-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14939071
• LogD (pH = 7.4): 1.626972
• Log P: 1.8315492
• Molar Refractivity: 87.9736 cm^3
• Polarizability: 34.07297 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -0.63
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4