3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 493409
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: C(=O)(N1CC(Cc2nc3c([nH]2)cccc3)CCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c21-11-15-7-8-16(12-22-15)23-20(27)26-9-3-4-14(13-26)10-19-24-17-5-1-2-6-18(17)25-19/h1-2,5-8,12,14H,3-4,9-10,13H2,(H,23,27)(H,24,25)
• InChIKey: DZWUNRKOTYMHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide
• Synonyms: 3-(1H-benzimidazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6118765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.059501
• LogD (pH = 7.4): 2.2905736
• Log P: 2.2946172
• Molar Refractivity: 102.2293 cm^3
• Polarizability: 39.669926 Å^3
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -4.04
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 3