3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 511624
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H30N2O3/c1-16(2)7-9-23-11-10-22(14-18(23)8-12-24)13-17-15-26-20-6-4-3-5-19(20)21(17)25/h3-6,15-16,18,24H,7-14H2,1-2H3
• InChIKey: XEPKMOKNUAWTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}chromen-4-one
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5036046
• LogD (pH = 7.4): 1.2458112
• Log P: 2.3806689
• Molar Refractivity: 104.4469 cm^3
• Polarizability: 40.65282 Å^3
• Polar Surface Area: 53.01 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: 3.31
• LOG S: -1.54
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6