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

• ChemBase ID: 517179
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)N2CCN(CC2)CCOC)cc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-28-15-14-25-10-12-26(13-11-25)21(27)22-17-8-6-16(7-9-17)20-23-18-4-2-3-5-19(18)24-20/h2-9H,10-15H2,1H3,(H,22,27)(H,23,24)
• InChIKey: NONOYNPHFAGLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8799894
• LogD (pH = 7.4): 2.3169124
• Log P: 2.4359353
• Molar Refractivity: 120.4968 cm^3
• Polarizability: 43.475914 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.67
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 5