1-{[2-(3-fluorophenyl)piperidin-1-yl]sulfonyl}azepane

• ChemBase ID: 381462
• Molecular Formular: C17H25FN2O2S
• Molecular Mass: 340.4560032
• Monoisotopic Mass: 340.16207727
• SMILES: S(=O)(=O)(N1C(c2cc(F)ccc2)CCCC1)N1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C17H25FN2O2S/c18-16-9-7-8-15(14-16)17-10-3-6-13-20(17)23(21,22)19-11-4-1-2-5-12-19/h7-9,14,17H,1-6,10-13H2
• InChIKey: SNFFYUTWXTWZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3-fluorophenyl)piperidin-1-yl]sulfonyl}azepane
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)piperidin-1-ylsulfonyl]azepane
• Synonyms: 1-{[2-(3-fluorophenyl)-1-piperidinyl]sulfonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9756427
• LogD (pH = 7.4): 2.9756434
• Log P: 2.9756434
• Molar Refractivity: 89.8126 cm^3
• Polarizability: 35.634243 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -3.83
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1