N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide

• ChemBase ID: 546167
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(C(=O)CO)CC2)cc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-13-19(27)25-11-9-15(10-12-25)21(28)22-16-7-5-14(6-8-16)20-23-17-3-1-2-4-18(17)24-20/h1-8,15,26H,9-13H2,(H,22,28)(H,23,24)
• InChIKey: CBDUHQCDYOMASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-glycoloylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2605444
• LogD (pH = 7.4): 1.4157999
• Log P: 1.4182568
• Molar Refractivity: 116.6328 cm^3
• Polarizability: 41.934246 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -3.45
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4