N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 482361
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-29-14-12-26-23(29)17-28-24(31)16-22-25(32)27-13-15-30(22)18-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14,22H,2,13,15-18H2,1H3,(H,27,32)(H,28,31)
• InChIKey: KAEZPCHOJLTKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13128102
• LogD (pH = 7.4): 1.7933758
• Log P: 1.8883991
• Molar Refractivity: 124.3593 cm^3
• Polarizability: 49.236374 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -3.11
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7