2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 604749
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(N1CCN(Cc2c(c(OC)ccc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-7-3-5-15(13-17)20(24)22-11-9-21(10-12-22)14-16-6-4-8-18(26-2)19(16)23/h3-8,13,23H,9-12,14H2,1-2H3
• InChIKey: ZVMYROXIWLZSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol
• Synonyms: 2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.198172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7201368
• LogD (pH = 7.4): 2.0706956
• Log P: 2.223923
• Molar Refractivity: 100.4998 cm^3
• Polarizability: 38.4007 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.85
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5