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

• ChemBase ID: 45352
• Molecular Formular: C11H18N2OS
• Molecular Mass: 226.33842
• Monoisotopic Mass: 226.11398421
• SMILES: N1(Cc2sccc2)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1cccs1
• InChI: InChI=1S/C11H18N2OS/c14-6-3-10-8-12-4-5-13(10)9-11-2-1-7-15-11/h1-2,7,10,12,14H,3-6,8-9H2
• InChIKey: WQVGIZGOKJMFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248812
• PubChem SID: 162050115
• PubChem CID: 44236871

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5207102
• LogD (pH = 7.4): -1.0672214
• Log P: 0.7212204
• Molar Refractivity: 63.0739 cm^3
• Polarizability: 24.810947 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false