2-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 443971
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C23H32N2O4/c1-28-23-4-2-3-20(15-23)17-25-11-10-24(18-21(25)9-12-26)16-19-5-7-22(8-6-19)29-14-13-27/h2-8,15,21,26-27H,9-14,16-18H2,1H3
• InChIKey: REPCJTCGSHUAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-[4-[4-(2-hydroxyethoxy)benzyl]-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.040907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6752729
• LogD (pH = 7.4): 1.0984086
• Log P: 1.9104155
• Molar Refractivity: 115.31 cm^3
• Polarizability: 45.0889 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 10

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.74
• LOG S: -0.72
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 9