1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 620097
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(C)C)CCC1)CC1OCCC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)C
• InChI: InChI=1S/C22H29N3O4/c1-14(2)23-20(26)15-6-4-10-24(12-15)18-9-3-8-17-19(18)22(28)25(21(17)27)13-16-7-5-11-29-16/h3,8-9,14-16H,4-7,10-13H2,1-2H3,(H,23,26)
• InChIKey: JINDLRFPXZPLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-isopropylpiperidine-3-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8628278
• LogD (pH = 7.4): 1.862866
• Log P: 1.8628665
• Molar Refractivity: 111.009 cm^3
• Polarizability: 41.532764 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.68
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4