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

• ChemBase ID: 521186
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-29(13-11-20-16-27-28-17-20)24(31)15-23-25(32)26-12-14-30(23)18-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-10,16-17,23H,11-15,18H2,1H3,(H,26,32)(H,27,28)
• InChIKey: KAMSTJJQSUSTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -2.66

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.865653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9317467
• LogD (pH = 7.4): 2.0883212
• Log P: 2.16974
• Molar Refractivity: 125.7713 cm^3
• Polarizability: 49.313007 Å^3
• Polar Surface Area: 81.33 Å^2