2-(2-{1-[2-oxo-2-(piperazin-1-yl)ethyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 502245
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(CC(=O)N2CCNCC2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)CC(=O)N1CCNCC1
• InChI: InChI=1S/C16H26N6O2/c17-14(23)11-22-9-5-19-16(22)13-2-1-6-20(10-13)12-15(24)21-7-3-18-4-8-21/h5,9,13,18H,1-4,6-8,10-12H2,(H2,17,23)
• InChIKey: NKOSZVSVTWIVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-oxo-2-(piperazin-1-yl)ethyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-oxo-2-(piperazin-1-yl)ethyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[2-oxo-2-(1-piperazinyl)ethyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.786195
• LogD (pH = 7.4): -2.9075205
• Log P: -1.902445
• Molar Refractivity: 90.2849 cm^3
• Polarizability: 35.04695 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.48
• LOG S: -1.69
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 5