2-[2-(4-fluorophenyl)ethyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 716210
• Molecular Formular: C31H31FN4O5
• Molecular Mass: 558.6000432
• Monoisotopic Mass: 558.22784833
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C31H31FN4O5/c32-23-8-6-21(7-9-23)10-15-36-29(38)24-3-1-4-25(27(24)31(36)40)33-13-11-22(12-14-33)28(37)34-16-18-35(19-17-34)30(39)26-5-2-20-41-26/h1-9,20,22H,10-19H2
• InChIKey: UZMMVSRRGQRLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• Synonyms: 2-[2-(4-fluorophenyl)ethyl]-4-(4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8828113
• LogD (pH = 7.4): 2.882933
• Log P: 2.8829343
• Molar Refractivity: 151.6043 cm^3
• Polarizability: 55.76461 Å^3
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -6.0
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 6