3-[1-(4-chlorobenzenesulfonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 490789
• Molecular Formular: C21H24ClFN2O3S
• Molecular Mass: 438.9432632
• Monoisotopic Mass: 438.11801954
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClFN2O3S/c22-18-4-8-20(9-5-18)29(27,28)25-13-11-16(12-14-25)3-10-21(26)24-15-17-1-6-19(23)7-2-17/h1-2,4-9,16H,3,10-15H2,(H,24,26)
• InChIKey: ADDDRGGJYFTJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorobenzenesulfonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(4-chlorobenzenesulfonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(4-chlorophenyl)sulfonyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6208627
• LogD (pH = 7.4): 3.6208627
• Log P: 3.6208627
• Molar Refractivity: 111.92 cm^3
• Polarizability: 43.836758 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -5.6
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6