N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase ID: 186373
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-14(23)21-17-9-3-2-8-16(17)19(24)22-12-5-4-10-18(22)15-7-6-11-20-13-15/h2-3,6-9,11,13,18H,4-5,10,12H2,1H3,(H,21,23)
• InChIKey: MRCPZURKPLPSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}acetamide

Database IDs

• PubChem SID: 164242283
• PubChem CID: 3571168

CALCULATED PROPERTIES

• Acid pKa: 12.769583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5072954
• LogD (pH = 7.4): 2.5749278
• Log P: 2.5758824
• Molar Refractivity: 94.0607 cm^3
• Polarizability: 35.21001 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds