2-(oxolan-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 771497
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C24H31N3O4/c28-22(26-11-2-1-3-12-26)17-9-13-25(14-10-17)20-8-4-7-19-21(20)24(30)27(23(19)29)16-18-6-5-15-31-18/h4,7-8,17-18H,1-3,5-6,9-16H2
• InChIKey: XDTZMCSHFLIHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 4-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0074959
• LogD (pH = 7.4): 2.0076168
• Log P: 2.0076182
• Molar Refractivity: 119.0343 cm^3
• Polarizability: 44.483154 Å^3
• Polar Surface Area: 70.16 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: 2.08
• LOG S: -4.0
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4