2-(2-{1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 794282
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CN2CCCCCCC2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C19H31N5O2/c20-17(25)14-24-12-8-21-19(24)16-7-6-11-23(13-16)18(26)15-22-9-4-2-1-3-5-10-22/h8,12,16H,1-7,9-11,13-15H2,(H2,20,25)
• InChIKey: YMLJVHRCBRCTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(1-azocanylacetyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.060344
• LogD (pH = 7.4): -0.8185972
• Log P: 0.37298685
• Molar Refractivity: 100.8735 cm^3
• Polarizability: 39.102505 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5