2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 779124
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C21H30N2O3S/c1-16-4-5-21(27-16)15-22-7-8-23(18(14-22)6-9-24)13-17-10-19(25-2)12-20(11-17)26-3/h4-5,10-12,18,24H,6-9,13-15H2,1-3H3
• InChIKey: QPHQMUBAXZYPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,5-dimethoxybenzyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.9639 cm^3
• Polarizability: 43.040215 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.439575
• LogD (pH = 7.4): 2.211492
• Log P: 3.1592598

供应商提供(Chembridge)

• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -1.54