N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase ID: 644531
• Molecular Formular: C17H21FN4O2S
• Molecular Mass: 364.4376432
• Monoisotopic Mass: 364.13692515
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21FN4O2S/c18-14-2-4-16(5-3-14)25(23,24)13-10-19-15-6-11-22(12-7-15)17-20-8-1-9-21-17/h1-5,8-9,15,19H,6-7,10-13H2
• InChIKey: KMZFZTUGYFBMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-pyrimidin-2-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.25959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.303723
• LogD (pH = 7.4): 0.40297806
• Log P: 1.4172441
• Molar Refractivity: 95.0657 cm^3
• Polarizability: 36.79888 Å^3
• Polar Surface Area: 75.19 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: 2.05
• LOG S: -2.6
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6