N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}thiophene-2-carboxamide

• ChemBase ID: 343628
• Molecular Formular: C17H19FN2OS
• Molecular Mass: 318.4089632
• Monoisotopic Mass: 318.12021246
• SMILES: C(=O)(c1sccc1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2OS/c18-15-7-2-1-5-13(15)11-20-9-3-6-14(12-20)19-17(21)16-8-4-10-22-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H,19,21)
• InChIKey: JTPGIHABNWZBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}thiophene-2-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.019193
• LogD (pH = 7.4): 3.2199
• Log P: 3.3118277
• Molar Refractivity: 86.9823 cm^3
• Polarizability: 32.937088 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -3.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4