2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 456101
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCCOC(C)C
• InChI: InChI=1S/C25H33N3O3/c1-19(2)31-16-6-13-26-24(29)17-23-25(30)27-14-15-28(23)18-20-9-11-22(12-10-20)21-7-4-3-5-8-21/h3-5,7-12,19,23H,6,13-18H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: UCUWTXPTTOLZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(3-isopropoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1990033
• LogD (pH = 7.4): 2.3375814
• Log P: 2.4151127
• Molar Refractivity: 122.8959 cm^3
• Polarizability: 49.133343 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.18
• LOG S: -3.31
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9