N-benzyl-N-butyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carboxamide

• ChemBase ID: 509663
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCCC)CCC1)C1CC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-2-3-16-30(18-20-9-5-4-6-10-20)26(32)21-11-8-17-29(19-21)24-13-7-12-23-25(24)28(34)31(27(23)33)22-14-15-22/h4-7,9-10,12-13,21-22H,2-3,8,11,14-19H2,1H3
• InChIKey: NFGSJMVKDSGJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-butyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-butyl-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)piperidine-3-carboxamide
• Synonyms: N-benzyl-N-butyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4084682
• LogD (pH = 7.4): 4.408507
• Log P: 4.4085073
• Molar Refractivity: 134.181 cm^3
• Polarizability: 50.391518 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.62
• LOG S: -6.17
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6