N-(adamantan-1-yl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 335352
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC12CC3CC(C1)CC(C2)C3)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H35N3O3/c1-16-7-17(3-4-22(16)31-2)15-28-6-5-26-24(30)21(28)11-23(29)27-25-12-18-8-19(13-25)10-20(9-18)14-25/h3-4,7,18-21H,5-6,8-15H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: AEBCYTQXPLQNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-1-adamantyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6646733
• LogD (pH = 7.4): 2.4031146
• Log P: 2.4286766
• Molar Refractivity: 119.8046 cm^3
• Polarizability: 46.944637 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.98
• LOG S: -3.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5