N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 242177
• Molecular Formular: C14H16ClN3O3
• Molecular Mass: 309.74814
• Monoisotopic Mass: 309.08801907
• SMILES: N1C(=O)c2c(C1=O)ccc(NC(=O)C1CCNCC1)c2.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc2c(c1)C(=O)NC2=O.Cl
• InChI: InChI=1S/C14H15N3O3.ClH/c18-12(8-3-5-15-6-4-8)16-9-1-2-10-11(7-9)14(20)17-13(10)19;/h1-2,7-8,15H,3-6H2,(H,16,18)(H,17,19,20);1H
• InChIKey: AFWLOYPJDBHBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(1,3-dioxo-2H-isoindol-5-yl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22578481
• PubChem SID: 164298087
• PubChem CID: 71756955

CALCULATED PROPERTIES

• Acid pKa: 8.364785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1838784
• LogD (pH = 7.4): -2.50952
• Log P: -1.6844634
• Molar Refractivity: 74.6094 cm^3
• Polarizability: 27.223768 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.104

Product Information

• Purity: 95%