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

• ChemBase ID: 320817
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H31N3O3/c1-17-15-20(18(2)29-17)23(27)26-10-6-7-19(16-26)24-11-13-25(14-12-24)21-8-4-5-9-22(21)28-3/h4-5,8-9,15,19H,6-7,10-14,16H2,1-3H3
• InChIKey: ORTGXOZWGBUPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.204227
• LogD (pH = 7.4): 2.6750255
• Log P: 2.875384
• Molar Refractivity: 115.9847 cm^3
• Polarizability: 43.458782 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.72
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 3