3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 762894
• Molecular Formular: C22H27FN2O4S
• Molecular Mass: 434.5241832
• Monoisotopic Mass: 434.16755657
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C22H27FN2O4S/c1-16-6-8-18(23)14-21(16)30(27,28)25-12-10-17(11-13-25)7-9-22(26)24-19-4-3-5-20(15-19)29-2/h3-6,8,14-15,17H,7,9-13H2,1-2H3,(H,24,26)
• InChIKey: MWJYKHCNBBXFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(5-fluoro-2-methylphenyl)sulfonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6656635
• LogD (pH = 7.4): 3.6656632
• Log P: 3.6656635
• Molar Refractivity: 115.5654 cm^3
• Polarizability: 44.379787 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -7.03
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5