2-(1H-imidazol-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

• ChemBase ID: 368788
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c2c(C(=O)NCCCN3CCN(CC3)C)cccc2)ncc[nH]1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C18H25N5O/c1-22-11-13-23(14-12-22)10-4-7-21-18(24)16-6-3-2-5-15(16)17-19-8-9-20-17/h2-3,5-6,8-9H,4,7,10-14H2,1H3,(H,19,20)(H,21,24)
• InChIKey: BWPZPWNTXYBASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.62
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.5426464
• LogD (pH = 7.4): -0.24663408
• Log P: 0.8795862
• Molar Refractivity: 107.0241 cm^3
• Polarizability: 37.30544 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.355778
• H Acceptors: 4