2-[1-(3-methylbutyl)-4-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 688368
• Molecular Formular: C16H28N2OS
• Molecular Mass: 296.47132
• Monoisotopic Mass: 296.19223453
• SMILES: N1(C(CN(Cc2sccc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccs1
• InChI: InChI=1S/C16H28N2OS/c1-14(2)5-7-18-9-8-17(12-15(18)6-10-19)13-16-4-3-11-20-16/h3-4,11,14-15,19H,5-10,12-13H2,1-2H3
• InChIKey: UOQHGTPHOYYCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-methylbutyl)-4-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39698437
• LogD (pH = 7.4): 1.2662808
• Log P: 2.7151864
• Molar Refractivity: 86.7908 cm^3
• Polarizability: 34.01988 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -0.96
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6