1-(3-methoxyphenyl)-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-2-one

• ChemBase ID: 340716
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CN(Cc2n(ccn2)C(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-14(2)21-8-7-19-17(21)12-20-9-10-22(18(23)13-20)15-5-4-6-16(11-15)24-3/h4-8,11,14H,9-10,12-13H2,1-3H3
• InChIKey: CSOGGKLQSKMMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-[(1-isopropylimidazol-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.524702
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77589065
• LogD (pH = 7.4): 1.296993
• Log P: 1.3135531
• Molar Refractivity: 92.9186 cm^3
• Polarizability: 35.897648 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -3.52
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5