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

• ChemBase ID: 847084
• Molecular Formular: C20H24FN3O3S
• Molecular Mass: 405.4862632
• Monoisotopic Mass: 405.15224086
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1cnccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H24FN3O3S/c21-18-6-3-17(4-7-18)14-23-20(25)8-5-16-9-12-24(13-10-16)28(26,27)19-2-1-11-22-15-19/h1-4,6-7,11,15-16H,5,8-10,12-14H2,(H,23,25)
• InChIKey: HLNGLDGRHOPWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(3-pyridinylsulfonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7991306
• LogD (pH = 7.4): 1.7991453
• Log P: 1.7991456
• Molar Refractivity: 104.9583 cm^3
• Polarizability: 41.055923 Å^3
• Polar Surface Area: 79.37 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: 2.1
• LOG S: -4.41
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6