2-(3-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 493772
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cc(OCC(=O)N)ccc2)CCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c22-20(26)14-27-16-7-5-6-15(12-16)13-25-11-4-3-10-19(25)21-23-17-8-1-2-9-18(17)24-21/h1-2,5-9,12,19H,3-4,10-11,13-14H2,(H2,22,26)(H,23,24)
• InChIKey: CJJOLZBXCMSREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8460731
• LogD (pH = 7.4): 2.3497283
• Log P: 2.574232
• Molar Refractivity: 103.7081 cm^3
• Polarizability: 41.66027 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.78
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6