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

• ChemBase ID: 512194
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H30N4O3S/c1-14-13-30-20(24-14)12-25(4)21(27)10-18-22(28)23-8-9-26(18)11-17-6-7-19(29-5)16(3)15(17)2/h6-7,13,18H,8-12H2,1-5H3,(H,23,28)
• InChIKey: ATKKDHCIIJUNGX-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-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62132144
• LogD (pH = 7.4): 1.61058
• Log P: 1.6621703
• Molar Refractivity: 117.8652 cm^3
• Polarizability: 45.312412 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -1.23
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6