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

• ChemBase ID: 431390
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C23H32N2O3/c26-15-11-22-19-24(18-21-6-8-23(9-7-21)28-17-16-27)13-14-25(22)12-10-20-4-2-1-3-5-20/h1-9,22,26-27H,10-19H2
• InChIKey: BIOFORLIZWSYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6347034
• LogD (pH = 7.4): 1.0851734
• Log P: 2.356748
• Molar Refractivity: 113.6018 cm^3
• Polarizability: 44.348618 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -1.79
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 10