2-[(3-propoxypiperidin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 768300
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: n1c([nH]c2c1cccc2)CN1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H23N3O/c1-2-10-20-13-6-5-9-19(11-13)12-16-17-14-7-3-4-8-15(14)18-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,17,18)
• InChIKey: ADKZXAHKMKIPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-propoxypiperidin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3-propoxypiperidin-1-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-[(3-propoxypiperidin-1-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89988494
• LogD (pH = 7.4): 2.3697526
• Log P: 2.5719867
• Molar Refractivity: 80.3655 cm^3
• Polarizability: 32.73975 Å^3
• Polar Surface Area: 41.15 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: 3.0
• LOG S: -2.75
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5