2-fluoro-N-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 519976
• Molecular Formular: C25H28FN3OS
• Molecular Mass: 437.5727232
• Monoisotopic Mass: 437.19371175
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC(c3sccc3)CC)CC2)cc1
• Canonical SMILES: CCC(c1cccs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C25H28FN3OS/c1-2-23(24-8-5-17-31-24)27-19-13-15-29(16-14-19)20-11-9-18(10-12-20)28-25(30)21-6-3-4-7-22(21)26/h3-12,17,19,23,27H,2,13-16H2,1H3,(H,28,30)
• InChIKey: XDODHLIPNJWOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-fluoro-N-[4-(4-{[1-(2-thienyl)propyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1642065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.349772
• LogD (pH = 7.4): 3.40721
• Log P: 5.5360866
• Molar Refractivity: 126.8382 cm^3
• Polarizability: 47.49872 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.61
• LOG S: -6.14
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6