4-{3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]propyl}piperazin-2-one

• ChemBase ID: 474695
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6O/c1-22-15-6-3-2-5-14(15)21-18(22)17-20-8-12-24(17)10-4-9-23-11-7-19-16(25)13-23/h2-3,5-6,8,12H,4,7,9-11,13H2,1H3,(H,19,25)
• InChIKey: HGGWAGDMXWHXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]propyl}piperazin-2-one
• IUPAC Traditional name: 4-{3-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]propyl}piperazin-2-one
• Synonyms: 4-{3-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]propyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6483
• LogD (pH = 7.4): 0.6762053
• Log P: 0.79249734
• Molar Refractivity: 116.5027 cm^3
• Polarizability: 37.631847 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.39
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5