2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 666835
• Molecular Formular: C16H28N2OS
• Molecular Mass: 296.47132
• Monoisotopic Mass: 296.19223453
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H28N2OS/c1-13(2)10-18-8-7-17(11-15(18)6-9-19)12-16-5-4-14(3)20-16/h4-5,13,15,19H,6-12H2,1-3H3
• InChIKey: ZEMAHOYXOAHHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-isobutyl-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13548562
• LogD (pH = 7.4): 1.5169845
• Log P: 2.9944322
• Molar Refractivity: 87.1691 cm^3
• Polarizability: 33.938824 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -1.12
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5