1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 604276
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(cc(o1)C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C22H28FN3O2/c1-16-14-17(2)28-21(16)22(27)26-9-3-4-20(15-26)25-12-10-24(11-13-25)19-7-5-18(23)6-8-19/h5-8,14,20H,3-4,9-13,15H2,1-2H3
• InChIKey: NYPKNTLUSDTLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6793219
• LogD (pH = 7.4): 3.1855931
• Log P: 3.4096184
• Molar Refractivity: 109.5069 cm^3
• Polarizability: 40.610405 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -4.65
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3