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

• ChemBase ID: 515694
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Nc2c(Cl)cccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-13-5-1-2-6-14(13)21-17(25)23-8-3-4-12(10-23)16-20-7-9-22(16)11-15(19)24/h1-2,5-7,9,12H,3-4,8,10-11H2,(H2,19,24)(H,21,25)
• InChIKey: VDXVJAMDECIXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.066641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.624255
• LogD (pH = 7.4): 1.229094
• Log P: 1.2537285
• Molar Refractivity: 96.0371 cm^3
• Polarizability: 36.21512 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -3.4
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4