1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 346234
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC(c2sccc2)CC)CC1)C1CC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C24H27N3O3S/c1-2-18(20-7-4-14-31-20)25-22(28)15-10-12-26(13-11-15)19-6-3-5-17-21(19)24(30)27(23(17)29)16-8-9-16/h3-7,14-16,18H,2,8-13H2,1H3,(H,25,28)
• InChIKey: WPIPHJNLDWNGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• Synonyms: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(2-thienyl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5568821
• LogD (pH = 7.4): 3.5570018
• Log P: 3.5570035
• Molar Refractivity: 121.3974 cm^3
• Polarizability: 45.393204 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -6.01
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5