2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 520769
• Molecular Formular: C21H25ClN2O2S
• Molecular Mass: 404.9534
• Monoisotopic Mass: 404.13252673
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C21H25ClN2O2S/c22-18-3-4-21-17(11-18)10-16(15-26-21)12-23-6-7-24(19(13-23)5-8-25)14-20-2-1-9-27-20/h1-4,9-11,19,25H,5-8,12-15H2
• InChIKey: MADWWQPWNAMDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6956932
• LogD (pH = 7.4): 2.4696538
• Log P: 3.3661978
• Molar Refractivity: 112.3632 cm^3
• Polarizability: 43.411354 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -3.13
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6