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

• ChemBase ID: 548406
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-2-25-13-11-16(12-14-25)21(26)22-17-9-7-15(8-10-17)20-23-18-5-3-4-6-19(18)24-20/h3-10,16H,2,11-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WRGTWRHNXLHNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-ethylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-ethylpiperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-ethyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.064734355
• LogD (pH = 7.4): 1.5951834
• Log P: 3.3654184
• Molar Refractivity: 115.408 cm^3
• Polarizability: 41.69664 Å^3
• Polar Surface Area: 61.02 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: 3.44
• LOG S: -4.67
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3