N-(4-acetylphenyl)-2-(pyridin-3-yl)piperidine-1-carbothioamide

• ChemBase ID: 193993
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H21N3OS/c1-14(23)15-7-9-17(10-8-15)21-19(24)22-12-3-2-6-18(22)16-5-4-11-20-13-16/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,21,24)
• InChIKey: PGTHPAKSAOZVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-(pyridin-3-yl)piperidine-1-carbothioamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-(pyridin-3-yl)piperidine-1-carbothioamide

Database IDs

• PubChem SID: 164249903
• PubChem CID: 2962675

CALCULATED PROPERTIES

• Acid pKa: 9.286298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1205187
• LogD (pH = 7.4): 3.1829345
• Log P: 3.1892138
• Molar Refractivity: 102.0527 cm^3
• Polarizability: 38.7944 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds