N-(furan-2-ylmethyl)-1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 846972
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C1(=O)NC(CC(=O)N2CCC(C(=O)NCc3occc3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)NCc1ccco1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c25-19(12-18-16-5-1-2-6-17(16)21(27)23-18)24-9-7-14(8-10-24)20(26)22-13-15-4-3-11-28-15/h1-6,11,14,18H,7-10,12-13H2,(H,22,26)(H,23,27)
• InChIKey: BWTCTSNWJQXWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48852575
• LogD (pH = 7.4): 0.48852557
• Log P: 0.48852596
• Molar Refractivity: 102.7618 cm^3
• Polarizability: 39.03062 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -3.31
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 5