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

• ChemBase ID: 367491
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H37N3O3/c31-25(29-16-7-4-8-17-29)20-14-18-28(19-15-20)23-13-9-12-22-24(23)27(33)30(26(22)32)21-10-5-2-1-3-6-11-21/h9,12-13,20-21H,1-8,10-11,14-19H2
• InChIKey: BWAUMFXIKQPMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.277315
• LogD (pH = 7.4): 4.277436
• Log P: 4.277437
• Molar Refractivity: 130.9958 cm^3
• Polarizability: 49.284313 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.9
• LOG S: -6.14
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3