2-[4-(3-fluoro-2-methoxybenzoyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 575912
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C19H23FN2O4/c1-25-18-16(5-2-6-17(18)20)19(24)22-9-8-21(14(12-22)7-10-23)13-15-4-3-11-26-15/h2-6,11,14,23H,7-10,12-13H2,1H3
• InChIKey: VLHUSERYKTWWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-fluoro-2-methoxybenzoyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-fluoro-2-methoxybenzoyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(3-fluoro-2-methoxybenzoyl)-1-(2-furylmethyl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40472478
• LogD (pH = 7.4): 1.280046
• Log P: 1.317733
• Molar Refractivity: 95.4909 cm^3
• Polarizability: 36.1729 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: 2.04
• LOG S: -3.58
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6