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

• ChemBase ID: 569747
• Molecular Formular: C20H27ClN2O3S
• Molecular Mass: 410.95798
• Monoisotopic Mass: 410.14309141
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C20H27ClN2O3S/c1-25-19-11-16(21)10-15(20(19)26-2)12-22-6-7-23(17(13-22)5-8-24)14-18-4-3-9-27-18/h3-4,9-11,17,24H,5-8,12-14H2,1-2H3
• InChIKey: WOPDDJFGNYICDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6353685
• LogD (pH = 7.4): 2.401202
• Log P: 3.1174436
• Molar Refractivity: 110.7124 cm^3
• Polarizability: 43.16038 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -2.03
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6