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

• ChemBase ID: 847274
• Molecular Formular: C11H18N2OS
• Molecular Mass: 226.33842
• Monoisotopic Mass: 226.11398421
• SMILES: N1(Cc2cscc2)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1cscc1
• InChI: InChI=1S/C11H18N2OS/c14-5-1-11-7-12-3-4-13(11)8-10-2-6-15-9-10/h2,6,9,11-12,14H,1,3-5,7-8H2
• InChIKey: PQNDBZXWFWDRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.589007
• LogD (pH = 7.4): -1.1387334
• Log P: 0.588781
• Molar Refractivity: 63.2898 cm^3
• Polarizability: 24.808315 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -0.29
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4