N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-(1H-imidazol-1-yl)benzamide

• ChemBase ID: 774406
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: n1(cncc1)c1ccc(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c23-21-6-2-1-4-18(21)14-26-12-3-5-19(15-26)25-22(28)17-7-9-20(10-8-17)27-13-11-24-16-27/h1-2,4,6-11,13,16,19H,3,5,12,14-15H2,(H,25,28)
• InChIKey: LIYUMUSICVHZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-(1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-(imidazol-1-yl)benzamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-(1H-imidazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0093119
• LogD (pH = 7.4): 2.9248447
• Log P: 3.1621108
• Molar Refractivity: 118.0408 cm^3
• Polarizability: 41.33238 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -4.71
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5