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

• ChemBase ID: 647436
• Molecular Formular: C33H31N5O5
• Molecular Mass: 577.62974
• Monoisotopic Mass: 577.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C33H31N5O5/c39-30(35-13-15-36(16-14-35)32(41)28-11-5-17-43-28)24-7-4-12-37(21-24)27-10-3-8-25-29(27)33(42)38(31(25)40)20-22-18-23-6-1-2-9-26(23)34-19-22/h1-3,5-6,8-11,17-19,24H,4,7,12-16,20-21H2
• InChIKey: FCDBMBMUMDXZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7459528
• LogD (pH = 7.4): 2.7648861
• Log P: 2.7651334
• Molar Refractivity: 160.4002 cm^3
• Polarizability: 60.792755 Å^3
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.13
• LOG S: -5.79
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 5