2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 833230
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2n(ccn2)CCC)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N5/c1-2-10-24-12-9-20-18(24)14-23-11-5-6-15(13-23)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-9,12,15H,2,5-6,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: NSDOMMOVTIZZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5448235
• LogD (pH = 7.4): 2.3524654
• Log P: 2.807278
• Molar Refractivity: 96.0452 cm^3
• Polarizability: 38.295578 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -3.26
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5