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

• ChemBase ID: 697469
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCn1cncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1cncc1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-28(15-16-29-13-11-26-19-29)24(31)17-23-25(32)27-12-14-30(23)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-11,13,19,23H,12,14-18H2,1H3,(H,27,32)
• InChIKey: HNPJOKCUEHKOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.010218629
• LogD (pH = 7.4): 1.610553
• Log P: 1.7593485
• Molar Refractivity: 124.6568 cm^3
• Polarizability: 49.32038 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -2.46
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8