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

• ChemBase ID: 379675
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C23H33N5O3/c1-16(2)28(15-21-24-8-10-26(21)4)22(29)13-19-23(30)25-9-11-27(19)14-18-6-7-20(31-5)17(3)12-18/h6-8,10,12,16,19H,9,11,13-15H2,1-5H3,(H,25,30)
• InChIKey: JUBSEADFEMTWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylimidazol-2-yl)methyl]acetamide
• Synonyms: N-isopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12953322
• LogD (pH = 7.4): 1.1899816
• Log P: 1.237175
• Molar Refractivity: 120.043 cm^3
• Polarizability: 46.2558 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -1.99
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6