N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclobutanecarbonylpiperidine-4-carboxamide

• ChemBase ID: 673104
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N4O2/c1-13(18-22-16-7-2-3-8-17(16)23-18)21-19(25)14-9-11-24(12-10-14)20(26)15-5-4-6-15/h2-3,7-8,13-15H,4-6,9-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: YTXIVFIFSNFUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.397726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6743251
• LogD (pH = 7.4): 1.7823124
• Log P: 1.7839348
• Molar Refractivity: 98.7043 cm^3
• Polarizability: 39.54002 Å^3
• Polar Surface Area: 78.09 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: 1.62
• LOG S: -3.17
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4