4-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase ID: 701812
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(C(C1)CCO)C
• InChI: InChI=1S/C18H26N2O2/c1-19-10-11-20(15-18(19)9-13-22)14-17-7-5-16(6-8-17)4-2-3-12-21/h5-8,18,21-22H,3,9-15H2,1H3
• InChIKey: OMWNVFHAVDSXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC Traditional name: 4-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• Synonyms: 4-(4-{[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -0.83

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.428282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6638093
• LogD (pH = 7.4): 0.09331131
• Log P: 1.1865424
• Molar Refractivity: 88.6815 cm^3
• Polarizability: 34.88469 Å^3
• Polar Surface Area: 46.94 Å^2