N-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 845000
• Molecular Formular: C15H22FN3O3S
• Molecular Mass: 343.4168832
• Monoisotopic Mass: 343.1365908
• SMILES: S(=O)(=O)(NCCC(=O)N1CCN(c2ccc(cc2)F)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H22FN3O3S/c1-23(21,22)17-8-7-15(20)19-10-2-9-18(11-12-19)14-5-3-13(16)4-6-14/h3-6,17H,2,7-12H2,1H3
• InChIKey: XVAPACZLJNDXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03900737
• LogD (pH = 7.4): -0.015632015
• Log P: -0.015266425
• Molar Refractivity: 86.9936 cm^3
• Polarizability: 33.59277 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -2.23
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4