3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 537273
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)NCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-5-3-13(4-6-15)10-22-18(26)24-8-1-2-14(11-24)17-21-7-9-23(17)12-16(20)25/h3-7,9,14H,1-2,8,10-12H2,(H2,20,25)(H,22,26)
• InChIKey: SHGDHNJFEBMLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[1-(carbamoylmethyl)imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• Synonyms: 3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-(4-fluorobenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.269511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13018306
• LogD (pH = 7.4): 0.47466475
• Log P: 0.4992905
• Molar Refractivity: 94.5029 cm^3
• Polarizability: 35.855114 Å^3
• Polar Surface Area: 93.25 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: 0.18
• LOG S: -3.28
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5