7-fluoro-4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}quinazoline

• ChemBase ID: 544144
• Molecular Formular: C15H18FN3S
• Molecular Mass: 291.3869232
• Monoisotopic Mass: 291.12054681
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)c1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C15H18FN3S/c1-20-9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15/h4-5,7,10-11H,2-3,6,8-9H2,1H3
• InChIKey: UVKVYIHPAYSPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 7-fluoro-4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}quinazoline
• Synonyms: 7-fluoro-4-{3-[(methylthio)methyl]piperidin-1-yl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.70236
• LogD (pH = 7.4): 3.7285173
• Log P: 3.7288616
• Molar Refractivity: 82.8821 cm^3
• Polarizability: 32.053623 Å^3
• Polar Surface Area: 29.02 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: 2.76
• LOG S: -5.06
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3