1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(benzyloxy)ethan-1-one

• ChemBase ID: 738678
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)COCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)COCc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-20(15-26-14-16-7-2-1-3-8-16)24-12-6-9-17(13-24)21-22-18-10-4-5-11-19(18)23-21/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,23)
• InChIKey: HISQAFVVKKYZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(benzyloxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(benzyloxy)ethanone
• Synonyms: 2-{1-[(benzyloxy)acetyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6037683
• LogD (pH = 7.4): 2.7991009
• Log P: 2.802348
• Molar Refractivity: 100.3187 cm^3
• Polarizability: 40.153557 Å^3
• Polar Surface Area: 58.22 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: 3.61
• LOG S: -4.83
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5