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

• ChemBase ID: 553367
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H29N5O4/c1-14-11-23-19(24-14)13-25(2)20(27)10-16-21(28)22-7-8-26(16)12-15-5-6-17(29-3)18(9-15)30-4/h5-6,9,11,16H,7-8,10,12-13H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: FFDUEPQWSLWYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49082
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4836284
• LogD (pH = 7.4): -0.33279458
• Log P: -0.29960656
• Molar Refractivity: 111.9924 cm^3
• Polarizability: 43.357983 Å^3
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.76
• LOG S: -0.72
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 6