1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 560836
• Molecular Formular: C18H30N2O2S
• Molecular Mass: 338.508
• Monoisotopic Mass: 338.20279921
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H30N2O2S/c1-14(22)17-9-15(12-23-17)10-19-6-7-20(13-18(2,3)4)16(11-19)5-8-21/h9,12,16,21H,5-8,10-11,13H2,1-4H3
• InChIKey: YQIONGYWILPVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Log P: 2.28422
• Molar Refractivity: 96.9137 cm^3
• Polarizability: 37.768482 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.873088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23552416
• LogD (pH = 7.4): 1.5338145

供应商提供(Chembridge)

• Log P: 3.06
• LOG S: -1.05
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1