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

• ChemBase ID: 772501
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c(c(OC)ccc1)OCCn1cncc1)CN1CC(=O)NCC1
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C17H22N4O3/c1-23-15-4-2-3-14(11-21-8-6-19-16(22)12-21)17(15)24-10-9-20-7-5-18-13-20/h2-5,7,13H,6,8-12H2,1H3,(H,19,22)
• InChIKey: IROYDRFZHICKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.847891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5050138
• LogD (pH = 7.4): 0.15982027
• Log P: 0.22941878
• Molar Refractivity: 90.3021 cm^3
• Polarizability: 34.762157 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.37
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7