1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 668566
• Molecular Formular: C16H23FN2OS
• Molecular Mass: 310.4300232
• Monoisotopic Mass: 310.15151259
• SMILES: N1(C(=O)CCSC)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C16H23FN2OS/c1-21-12-7-16(20)19-9-4-8-18(10-11-19)13-14-5-2-3-6-15(14)17/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: XEYXOBFAGUTJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(methylsulfanyl)propan-1-one
• Synonyms: 1-(2-fluorobenzyl)-4-[3-(methylthio)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5635084
• LogD (pH = 7.4): 2.0433722
• Log P: 2.2494614
• Molar Refractivity: 87.085 cm^3
• Polarizability: 33.460358 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.41
• LOG S: -3.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5