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

• ChemBase ID: 356607
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C28H32N4O6/c33-25(29-11-13-30(14-12-29)27(35)23-9-4-16-38-23)19-5-2-10-31(17-19)22-8-1-7-21-24(22)28(36)32(26(21)34)18-20-6-3-15-37-20/h1,4,7-9,16,19-20H,2-3,5-6,10-15,17-18H2
• InChIKey: BJIMESHFWFGTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3015556
• LogD (pH = 7.4): 1.3015941
• Log P: 1.3015946
• Molar Refractivity: 140.121 cm^3
• Polarizability: 52.01833 Å^3
• Polar Surface Area: 103.61 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: 2.71
• LOG S: -4.17
• Polar Surface Area: 103.61 Å^2
• Rotatable Bonds: 5