4-fluoro-2-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]phenol

• ChemBase ID: 826146
• Molecular Formular: C17H24FN3O4S
• Molecular Mass: 385.4535632
• Monoisotopic Mass: 385.14715548
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(ccc(c2)F)O)CCC1)N1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCN(CC1)S(=O)(=O)N1CCCCC1)O
• InChI: InChI=1S/C17H24FN3O4S/c18-14-5-6-16(22)15(13-14)17(23)19-7-4-10-21(12-11-19)26(24,25)20-8-2-1-3-9-20/h5-6,13,22H,1-4,7-12H2
• InChIKey: XOQQBHOEKBKUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]phenol
• IUPAC Traditional name: 4-fluoro-2-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]phenol
• Synonyms: 4-fluoro-2-{[4-(piperidin-1-ylsulfonyl)-1,4-diazepan-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9126215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2293861
• LogD (pH = 7.4): 1.1156704
• Log P: 1.2310512
• Molar Refractivity: 96.6249 cm^3
• Polarizability: 37.3533 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.92
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1