4-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-one

• ChemBase ID: 539857
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: C1(=O)N(CCN(C1)Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCN(C(=O)C1)C)O)CC
• InChI: InChI=1S/C20H33N3O4/c1-5-22(6-2)13-17(24)15-27-19-11-16(7-8-18(19)26-4)12-23-10-9-21(3)20(25)14-23/h7-8,11,17,24H,5-6,9-10,12-15H2,1-4H3
• InChIKey: LZPFOOOPRFPMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-one
• Synonyms: 4-{3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxybenzyl}-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0683672
• LogD (pH = 7.4): -1.2127285
• Log P: 0.6480934
• Molar Refractivity: 106.7371 cm^3
• Polarizability: 41.616913 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.78
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 10