2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase ID: 582507
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-14-7-6-8-15-19(14)24-17(23-15)12-25(5)18(27)11-16-20(28)22-9-10-26(16)13-21(2,3)4/h6-8,16H,9-13H2,1-5H3,(H,22,28)(H,23,24)
• InChIKey: BMRYVNLLTZGOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3588104
• LogD (pH = 7.4): 1.443304
• Log P: 1.7003464
• Molar Refractivity: 109.0011 cm^3
• Polarizability: 43.560844 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -1.39
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6