4-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carbaldehyde

• ChemBase ID: 535417
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C=O)CC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c32-19-28-14-16-29(17-15-28)25(33)20-8-7-13-30(18-20)23-12-6-11-22-24(23)27(35)31(26(22)34)21-9-4-2-1-3-5-10-21/h6,11-12,19-21H,1-5,7-10,13-18H2
• InChIKey: XUQNNAAPGQJIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carbaldehyde
• Synonyms: 4-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-piperidinyl]carbonyl}-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.608255
• LogD (pH = 7.4): 2.608293
• Log P: 2.6082938
• Molar Refractivity: 134.5306 cm^3
• Polarizability: 50.52441 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.54
• LOG S: -4.28
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3