N-(prop-2-en-1-yl)-4-{[3-(pyridin-3-yl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 62530
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C1(C(=O)NCC=C)(Cc2cc(c3cnccc3)ccc2)CCNCC1
• Canonical SMILES: C=CCNC(=O)C1(CCNCC1)Cc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-2-10-24-20(25)21(8-12-22-13-9-21)15-17-5-3-6-18(14-17)19-7-4-11-23-16-19/h2-7,11,14,16,22H,1,8-10,12-13,15H2,(H,24,25)
• InChIKey: JBBIWHIWHFOEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-4-{[3-(pyridin-3-yl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-4-{[3-(pyridin-3-yl)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 4-(3-Pyridin-3-yl-benzyl)-piperidine-4-carboxylic acid allylamide

Database IDs

• MDL Number: MFCD21605998
• PubChem SID: 162028269
• PubChem CID: 66509266

CALCULATED PROPERTIES

• Acid pKa: 15.668294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6925199
• LogD (pH = 7.4): -0.027601449
• Log P: 2.5921552
• Molar Refractivity: 101.1332 cm^3
• Polarizability: 40.627155 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false