2-{2-[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]ethoxy}ethan-1-ol

• ChemBase ID: 553515
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)c1cc2cc(oc2cc1)C
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H24N2O4/c1-14-12-16-13-15(2-3-17(16)24-14)18(22)20-6-4-19(5-7-20)8-10-23-11-9-21/h2-3,12-13,21H,4-11H2,1H3
• InChIKey: NNGUKBPGUMWOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]ethoxy}ethanol
• Synonyms: 2-(2-{4-[(2-methyl-1-benzofuran-5-yl)carbonyl]piperazin-1-yl}ethoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35426882
• LogD (pH = 7.4): 0.6814164
• Log P: 0.739965
• Molar Refractivity: 92.3065 cm^3
• Polarizability: 36.143524 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.18
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6