1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 360416
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N3O4/c1-3-13-26-23(29)18-6-5-14-27(16-18)21-8-4-7-20-22(21)25(31)28(24(20)30)15-17-9-11-19(32-2)12-10-17/h3-4,7-12,18H,1,5-6,13-16H2,2H3,(H,26,29)
• InChIKey: BMPXCNRLKYBVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: N-allyl-1-[2-(4-methoxybenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9689078
• LogD (pH = 7.4): 2.9689457
• Log P: 2.9689462
• Molar Refractivity: 123.8254 cm^3
• Polarizability: 46.040043 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -5.42
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6