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

• ChemBase ID: 686280
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-14-11-24-20(25-14)13-26(4)21(28)10-18-22(29)23-8-9-27(18)12-17-6-7-19(30-5)16(3)15(17)2/h6-7,11,18H,8-10,12-13H2,1-5H3,(H,23,29)(H,24,25)
• InChIKey: SUVRMOQGIJPXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8828645
• LogD (pH = 7.4): 0.80063707
• Log P: 0.8849075
• Molar Refractivity: 115.6116 cm^3
• Polarizability: 44.346294 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -2.33
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6