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

• ChemBase ID: 641809
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(C(=O)C(=O)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(=O)C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-14(27)22(29)26-12-10-16(11-13-26)21(28)23-17-8-6-15(7-9-17)20-24-18-4-2-3-5-19(18)25-20/h2-9,16H,10-13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: XXAVYDRBVOWUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.367012
• LogD (pH = 7.4): 2.5222678
• Log P: 2.5247245
• Molar Refractivity: 120.2766 cm^3
• Polarizability: 43.22947 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.27
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4