N-(naphthalen-1-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 186079
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O/c25-21(23-19-11-5-8-16-7-1-2-10-18(16)19)24-14-4-3-12-20(24)17-9-6-13-22-15-17/h1-2,5-11,13,15,20H,3-4,12,14H2,(H,23,25)
• InChIKey: XKQCNVALTXDQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(naphthalen-1-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

Database IDs

• PubChem SID: 164241989
• PubChem CID: 4329030

CALCULATED PROPERTIES

• Acid pKa: 12.686917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6626184
• LogD (pH = 7.4): 3.730219
• Log P: 3.7311735
• Molar Refractivity: 100.1092 cm^3
• Polarizability: 39.22633 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds