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

• ChemBase ID: 719886
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCn1cncc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C21H29N5O3/c1-16-12-17(4-5-19(16)29-3)14-26-9-7-23-21(28)18(26)13-20(27)24(2)10-11-25-8-6-22-15-25/h4-6,8,12,15,18H,7,9-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: YPBGWDAOLCSDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9723459
• LogD (pH = 7.4): 0.36322212
• Log P: 0.46787328
• Molar Refractivity: 111.025 cm^3
• Polarizability: 42.660168 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: 1.98
• LOG S: -1.2
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7