4-[3-(benzyloxy)propyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 564825
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)CN(CC1)CCCOCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CCCOCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-20-10-5-9-19(15-20)23-13-12-22(16-21(23)24)11-6-14-26-17-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16-17H2,1H3
• InChIKey: ZPHFFKYIZGVLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)propyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(benzyloxy)propyl]-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[3-(benzyloxy)propyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.537275
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5386809
• LogD (pH = 7.4): 2.343833
• Log P: 2.3747818
• Molar Refractivity: 102.4816 cm^3
• Polarizability: 39.855175 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.67
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8