N-(9H-fluoren-9-yl)-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 355658
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)NC2c3c(c4c2cccc4)cccc3)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H31N3O4/c1-38-18-8-17-34-30(36)25-14-6-15-26(27(25)31(34)37)33-16-7-9-20(19-33)29(35)32-28-23-12-4-2-10-21(23)22-11-3-5-13-24(22)28/h2-6,10-15,20,28H,7-9,16-19H2,1H3,(H,32,35)
• InChIKey: XUUNMNJVHJAUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-fluoren-9-yl)-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(9H-fluoren-9-yl)-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-9H-fluoren-9-yl-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8665326
• LogD (pH = 7.4): 3.86657
• Log P: 3.8665717
• Molar Refractivity: 147.4694 cm^3
• Polarizability: 56.49593 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -6.99
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6