1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 335598
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H28N2O4/c1-16-2-8-20(27-16)15-22-11-12-23(14-18(22)10-13-24)21(26)9-5-17-3-6-19(25)7-4-17/h2-4,6-8,18,24-25H,5,9-15H2,1H3
• InChIKey: DERFIMVTKFQDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-(3-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-3-oxopropyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.506031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37985897
• LogD (pH = 7.4): 1.5619465
• Log P: 1.6534324
• Molar Refractivity: 104.5943 cm^3
• Polarizability: 40.2005 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -2.83
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7