N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}thiolan-3-amine

• ChemBase ID: 842385
• Molecular Formular: C16H22FNOS
• Molecular Mass: 295.4153832
• Monoisotopic Mass: 295.14061355
• SMILES: C1(c2cc(F)ccc2)(CNC2CCSC2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC1CSCC1
• InChI: InChI=1S/C16H22FNOS/c17-14-3-1-2-13(10-14)16(5-7-19-8-6-16)12-18-15-4-9-20-11-15/h1-3,10,15,18H,4-9,11-12H2
• InChIKey: XFJQVOCZSTYRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}thiolan-3-amine
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}thiolan-3-amine
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6916061
• LogD (pH = 7.4): 0.10446504
• Log P: 2.5202081
• Molar Refractivity: 82.4381 cm^3
• Polarizability: 32.137173 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -2.24
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4