3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-(cyclohexylmethyl)piperidine-1-carboxamide

• ChemBase ID: 571544
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)NCC2CCCCC2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c19-16(24)13-22-10-8-20-17(22)15-7-4-9-23(12-15)18(25)21-11-14-5-2-1-3-6-14/h8,10,14-15H,1-7,9,11-13H2,(H2,19,24)(H,21,25)
• InChIKey: XAPTWGSQHMCAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.134256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11692477
• LogD (pH = 7.4): 0.72177297
• Log P: 0.7463987
• Molar Refractivity: 95.4189 cm^3
• Polarizability: 36.88311 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: 1.27
• LOG S: -2.82
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5