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

• ChemBase ID: 633079
• Molecular Formular: C28H29ClFN3O5
• Molecular Mass: 541.9983632
• Monoisotopic Mass: 541.17797694
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(C(=O)OCC)CCC2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C28H29ClFN3O5/c1-2-38-28(37)18-7-5-13-32(16-18)25(34)17-6-4-12-31(15-17)23-9-3-8-20-24(23)27(36)33(26(20)35)19-10-11-22(30)21(29)14-19/h3,8-11,14,17-18H,2,4-7,12-13,15-16H2,1H3
• InChIKey: HFGHCQHVLJNEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-({1-[2-(3-chloro-4-fluorophenyl)-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): 4.0309787
• LogD (pH = 7.4): 4.0309954
• Log P: 4.030996
• Molar Refractivity: 141.028 cm^3
• Polarizability: 53.20427 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: 5.57
• LOG S: -6.59
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4