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

• ChemBase ID: 580612
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H24N2O2S/c21-9-6-16-13-19(12-15-3-1-4-17(22)11-15)7-8-20(16)14-18-5-2-10-23-18/h1-5,10-11,16,21-22H,6-9,12-14H2
• InChIKey: UQDXFNAOYIBGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenol
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12716085
• LogD (pH = 7.4): 1.6430314
• Log P: 2.3189642
• Molar Refractivity: 94.9621 cm^3
• Polarizability: 36.8472 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -0.88
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6