1-(4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 487046
• Molecular Formular: C19H21FN2O2S
• Molecular Mass: 360.4456432
• Monoisotopic Mass: 360.13077714
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21FN2O2S/c1-14(23)18-11-16(13-25-18)19(24)22-8-2-7-21(9-10-22)12-15-3-5-17(20)6-4-15/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: ZFXKHSLDTGUZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6166384
• LogD (pH = 7.4): 2.4796093
• Log P: 2.5160215
• Molar Refractivity: 97.967 cm^3
• Polarizability: 36.704224 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.54
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4