2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 662676
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2sc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(s1)C
• InChI: InChI=1S/C21H30N2O2S/c1-3-25-21-7-5-4-6-18(21)14-23-12-11-22(15-19(23)10-13-24)16-20-9-8-17(2)26-20/h4-9,19,24H,3,10-16H2,1-2H3
• InChIKey: SNSPHNWERPDHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97402596
• LogD (pH = 7.4): 2.7471077
• Log P: 3.673739
• Molar Refractivity: 109.2493 cm^3
• Polarizability: 42.365944 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -1.55
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6