4-fluoro-N-(3-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzene-1-sulfonamide

• ChemBase ID: 653984
• Molecular Formular: C27H31FN4O2S
• Molecular Mass: 494.6240432
• Monoisotopic Mass: 494.21517547
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N3C(c4ncccc4)CCCC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C27H31FN4O2S/c28-21-10-12-25(13-11-21)35(33,34)30-22-6-5-7-24(20-22)31-18-14-23(15-19-31)32-17-4-2-9-27(32)26-8-1-3-16-29-26/h1,3,5-8,10-13,16,20,23,27,30H,2,4,9,14-15,17-19H2
• InChIKey: MFDVHPILYVVAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(3-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-(3-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzenesulfonamide
• Synonyms: 4-fluoro-N-{3-[2-(2-pyridinyl)-1,4'-bipiperidin-1'-yl]phenyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8761134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5338737
• LogD (pH = 7.4): 3.2104666
• Log P: 3.5489447
• Molar Refractivity: 136.8071 cm^3
• Polarizability: 53.156532 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -5.78
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5