N-(3-methylphenyl)-2-[4-(pyridin-2-yl)piperidin-1-yl]acetamide

• ChemBase ID: 125560
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1ccc(cc1C)NC(=O)CN1CCC(CC1)c1ccccn1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CN1CCC(CC1)c1ccccn1
• InChI: InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)21-19(23)14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)
• InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-2-[4-(pyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(3-methylphenyl)-2-[4-(pyridin-2-yl)piperidin-1-yl]acetamide
• Synonyms: A-412,997

Database IDs

• PubChem SID: 162219910
• PubChem CID: 10425450
• CHEMBL: 375596
• Chemspider ID: 8600878
• Wikipedia Title: A-412,997

CALCULATED PROPERTIES

• Acid pKa: 13.513585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0593498
• LogD (pH = 7.4): 2.5782526
• Log P: 2.7992759
• Molar Refractivity: 93.622 cm^3
• Polarizability: 35.60754 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true