N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase ID: 675632
• Molecular Formular: C19H24FN3O4
• Molecular Mass: 377.4099632
• Monoisotopic Mass: 377.17508448
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1c(cc(cc1)OC)F
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc(cc1F)OC
• InChI: InChI=1S/C19H24FN3O4/c1-26-16-2-3-18(17(20)10-16)21-19(25)23-7-6-22(15(12-23)4-8-24)11-14-5-9-27-13-14/h2-3,5,9-10,13,15,24H,4,6-8,11-12H2,1H3,(H,21,25)
• InChIKey: BSRXEPVFMSDKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• Synonyms: N-(2-fluoro-4-methoxyphenyl)-4-(3-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39696178
• LogD (pH = 7.4): 1.397966
• Log P: 1.4512565
• Molar Refractivity: 100.0747 cm^3
• Polarizability: 37.522747 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.67
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 6