3-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 356548
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C16H26N2O2/c1-13(2)18-8-7-17(12-15(18)6-9-19)11-14-4-3-5-16(20)10-14/h3-5,10,13,15,19-20H,6-9,11-12H2,1-2H3
• InChIKey: WLPVOVMJXVASDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenol
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.4294912
• LogD (pH = 7.4): 0.24082318
• Log P: 1.3085346
• Molar Refractivity: 82.627 cm^3
• Polarizability: 32.2929 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.514602
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -0.02
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2