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

• ChemBase ID: 346589
• Molecular Formular: C19H31N3O4
• Molecular Mass: 365.46714
• Monoisotopic Mass: 365.23145649
• SMILES: N1(CC(=O)NCC1)Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCNC(=O)C1)O)CC
• InChI: InChI=1S/C19H31N3O4/c1-4-21(5-2)12-16(23)14-26-18-10-15(6-7-17(18)25-3)11-22-9-8-20-19(24)13-22/h6-7,10,16,23H,4-5,8-9,11-14H2,1-3H3,(H,20,24)
• InChIKey: RTFCDHPHRLGQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504658
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.189915
• LogD (pH = 7.4): -1.4335268
• Log P: 0.42441735
• Molar Refractivity: 101.8404 cm^3
• Polarizability: 39.777885 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -3.09
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10