4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

• ChemBase ID: 480251
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O2/c1-16(2)15-27-18-6-4-5-17(13-18)22-20(26)25-11-9-24(10-12-25)14-19-21-7-8-23(19)3/h4-8,13H,1,9-12,14-15H2,2-3H3,(H,22,26)
• InChIKey: PUUHKWHRJFFAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.988645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2856897
• LogD (pH = 7.4): 1.8705484
• Log P: 1.8916678
• Molar Refractivity: 107.1402 cm^3
• Polarizability: 40.47577 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.2
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6