N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 331373
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H23FN4O/c1-13-17(22-12-21-13)18(24)20-9-14-5-4-8-23(10-14)11-15-6-2-3-7-16(15)19/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: FYPNKEJQHISOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-5-methyl-3H-imidazole-4-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.285549
• LogD (pH = 7.4): 0.6057509
• Log P: 1.376602
• Molar Refractivity: 92.4562 cm^3
• Polarizability: 34.695618 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.48
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5