2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 542076
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: N1(C(CN(Cc2c(cc3c(c2)OCO3)Cl)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H29ClN2O4/c1-2-28-20-5-3-17(4-6-20)13-26-9-8-25(15-19(26)7-10-27)14-18-11-22-23(12-21(18)24)30-16-29-22/h3-6,11-12,19,27H,2,7-10,13-16H2,1H3
• InChIKey: MZYZDGJLUIEBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.06279
• LogD (pH = 7.4): 2.7942266
• Log P: 3.342275
• Molar Refractivity: 117.8748 cm^3
• Polarizability: 46.286854 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.57
• LOG S: -1.92
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 6