1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 411179
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: N1(C(=O)CCCc2sccc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c23-16-18-6-2-1-5-17(18)15-21-10-12-22(13-11-21)20(24)9-3-7-19-8-4-14-25-19/h1-2,4-6,8,14,23H,3,7,9-13,15-16H2
• InChIKey: OTZOWXPCQMGXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-4-(thiophen-2-yl)butan-1-one
• Synonyms: [2-({4-[4-(2-thienyl)butanoyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.5
• LOG S: -3.95
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.593738
• LogD (pH = 7.4): 2.7713885
• Log P: 2.8576653
• Molar Refractivity: 102.7057 cm^3
• Polarizability: 39.602676 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.946132
• H Acceptors: 3
• H Donor: 1