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

• ChemBase ID: 333980
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CN2CCCC2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C16H25N5O2/c17-14(22)11-21-9-5-18-16(21)13-4-3-8-20(10-13)15(23)12-19-6-1-2-7-19/h5,9,13H,1-4,6-8,10-12H2,(H2,17,22)
• InChIKey: GYYNHVZTJOCQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0254903
• LogD (pH = 7.4): -1.6604686
• Log P: -0.9607191
• Molar Refractivity: 87.0705 cm^3
• Polarizability: 33.5927 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: -0.71
• LOG S: -2.23
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5