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

• ChemBase ID: 512127
• Molecular Formular: C30H34FN3O5
• Molecular Mass: 535.6064632
• Monoisotopic Mass: 535.24824942
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(C(=O)OCC)CCC2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C30H34FN3O5/c1-2-39-30(38)22-9-6-15-33(19-22)27(35)21-8-5-14-32(18-21)25-12-4-11-24-26(25)29(37)34(28(24)36)16-13-20-7-3-10-23(31)17-20/h3-4,7,10-12,17,21-22H,2,5-6,8-9,13-16,18-19H2,1H3
• InChIKey: LEWARDHENRFQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7820876
• LogD (pH = 7.4): 3.7821264
• Log P: 3.782127
• Molar Refractivity: 145.8132 cm^3
• Polarizability: 54.565567 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.71
• LOG S: -6.94
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6