3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(1-methanesulfonylpiperidin-4-yl)propanamide

• ChemBase ID: 339412
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CCc2nc3c([nH]2)ccc(c3)F)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)S(=O)(=O)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H21FN4O3S/c1-25(23,24)21-8-6-12(7-9-21)18-16(22)5-4-15-19-13-3-2-11(17)10-14(13)20-15/h2-3,10,12H,4-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: OOEDRXXZAUTXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(1-methanesulfonylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(1-methanesulfonylpiperidin-4-yl)propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[1-(methylsulfonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7215754
• LogD (pH = 7.4): -0.48847216
• Log P: -0.48439386
• Molar Refractivity: 90.5611 cm^3
• Polarizability: 36.726883 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.6
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4