2-[1-(2-phenylethyl)-4-(thian-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 837080
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(CC(N(CC1)CCc1ccccc1)CCO)C1CCSCC1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)C1CCSCC1
• InChI: InChI=1S/C19H30N2OS/c22-13-7-19-16-21(18-8-14-23-15-9-18)12-11-20(19)10-6-17-4-2-1-3-5-17/h1-5,18-19,22H,6-16H2
• InChIKey: GNEVDIPUCCLAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-4-(thian-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-4-(thian-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2-phenylethyl)-4-(tetrahydro-2H-thiopyran-4-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95619804
• LogD (pH = 7.4): 0.54400384
• Log P: 2.3327084
• Molar Refractivity: 100.6868 cm^3
• Polarizability: 39.489826 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: 1.42
• LOG S: -2.34
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6