2-{[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl]amino}butan-1-ol

• ChemBase ID: 477473
• Molecular Formular: C15H24FNOS
• Molecular Mass: 285.4205632
• Monoisotopic Mass: 285.15626361
• SMILES: N(Cc1ccc(F)cc1)(C(CO)CC)CCCSC
• Canonical SMILES: CSCCCN(C(CO)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H24FNOS/c1-3-15(12-18)17(9-4-10-19-2)11-13-5-7-14(16)8-6-13/h5-8,15,18H,3-4,9-12H2,1-2H3
• InChIKey: OAZHRXRFBLJKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl]amino}butan-1-ol
• Synonyms: 2-{(4-fluorobenzyl)[3-(methylthio)propyl]amino}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0011167625
• LogD (pH = 7.4): 1.4449316
• Log P: 3.3145761
• Molar Refractivity: 81.8895 cm^3
• Polarizability: 31.75274 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -3.41
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9