3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 649401
• Molecular Formular: C22H27FN2O4S
• Molecular Mass: 434.5241832
• Monoisotopic Mass: 434.16755657
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O4S/c1-16-14-19(29-2)8-11-21(16)24-22(26)12-5-17-4-3-13-25(15-17)30(27,28)20-9-6-18(23)7-10-20/h6-11,14,17H,3-5,12-13,15H2,1-2H3,(H,24,26)
• InChIKey: OOZCNYRLQIFUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(4-fluorophenyl)sulfonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7436173
• LogD (pH = 7.4): 3.7436173
• Log P: 3.7436173
• Molar Refractivity: 115.4884 cm^3
• Polarizability: 44.37742 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: 3.58
• LOG S: -5.46
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5