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

• ChemBase ID: 336509
• Molecular Formular: C30H41N3O5
• Molecular Mass: 523.66364
• Monoisotopic Mass: 523.30462143
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)OCC)CCC2)CC1)C1CCCCCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C30H41N3O5/c1-2-38-30(37)22-10-9-17-32(20-22)27(34)21-15-18-31(19-16-21)25-14-8-13-24-26(25)29(36)33(28(24)35)23-11-6-4-3-5-7-12-23/h8,13-14,21-23H,2-7,9-12,15-20H2,1H3
• InChIKey: FTOKCHSWIKIRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.158669
• LogD (pH = 7.4): 4.1587896
• Log P: 4.158791
• Molar Refractivity: 146.5994 cm^3
• Polarizability: 55.599686 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.45
• LOG S: -7.08
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4