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

• ChemBase ID: 754102
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccnc1
• InChI: InChI=1S/C17H23N3OS/c21-9-5-16-13-19(12-15-3-1-6-18-11-15)7-8-20(16)14-17-4-2-10-22-17/h1-4,6,10-11,16,21H,5,7-9,12-14H2
• InChIKey: GXVDICFFCQEVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97068244
• LogD (pH = 7.4): 0.8062386
• Log P: 1.611069
• Molar Refractivity: 90.8243 cm^3
• Polarizability: 35.344444 Å^3
• Polar Surface Area: 39.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -0.44
• Polar Surface Area: 39.6 Å^2