3-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 62952
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C1(C(=O)N)(CNCCC1)CCCc1ccncc1
• Canonical SMILES: NC(=O)C1(CCCc2ccncc2)CCCNC1
• InChI: InChI=1S/C14H21N3O/c15-13(18)14(7-2-8-17-11-14)6-1-3-12-4-9-16-10-5-12/h4-5,9-10,17H,1-3,6-8,11H2,(H2,15,18)
• InChIKey: HEPWOJPPUYLGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 3-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• Synonyms: 3-(3-Pyridin-4-yl-propyl)-piperidine-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD18381713
• PubChem SID: 162028691
• PubChem CID: 66510030

CALCULATED PROPERTIES

• Acid pKa: 16.231918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.527007
• LogD (pH = 7.4): -1.3032222
• Log P: 1.0350488
• Molar Refractivity: 70.9856 cm^3
• Polarizability: 27.930191 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false