2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 685869
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N5O/c22-16(15-19-12-3-1-2-4-13(12)20-15)21-9-5-11(6-10-21)14-17-7-8-18-14/h1-4,7-8,11H,5-6,9-10H2,(H,17,18)(H,19,20)
• InChIKey: VFDMFUVZTGZYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.789808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44070795
• LogD (pH = 7.4): 1.1488311
• Log P: 1.2093382
• Molar Refractivity: 82.5092 cm^3
• Polarizability: 32.37484 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -1.9
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2