1-[(3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 410449
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: C(=O)(c1cocc1)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H32N4O3/c32-27(24-8-16-33-21-24)31-10-6-25(7-11-31)34-26-5-1-3-22(17-26)19-29-12-14-30(15-13-29)20-23-4-2-9-28-18-23/h1-5,8-9,16-18,21,25H,6-7,10-15,19-20H2
• InChIKey: UCFXCSNNTYLBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-(3-{[1-(3-furoyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.06502686
• LogD (pH = 7.4): 1.8018796
• Log P: 2.3590121
• Molar Refractivity: 132.4759 cm^3
• Polarizability: 50.840515 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.24
• LOG S: -2.07
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7