N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 586390
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-14(2)7-9-26-10-8-22-21(28)18(26)12-20(27)25(4)13-19-23-16-6-5-15(3)11-17(16)24-19/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: XJMNAOGPDWUBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.738424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48360208
• LogD (pH = 7.4): 1.3453238
• Log P: 1.6889604
• Molar Refractivity: 109.281 cm^3
• Polarizability: 43.55966 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.21
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7