(2E)-3-phenyl-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide

• ChemBase ID: 194052
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(NC(=S)N1CCCCC1c1cccnc1)/C=C/c1ccccc1
• InChI: InChI=1S/C20H21N3OS/c24-19(12-11-16-7-2-1-3-8-16)22-20(25)23-14-5-4-10-18(23)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H,22,24,25)/b12-11+
• InChIKey: NGYHJKKFJJMCRB-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-phenyl-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide

Database IDs

• PubChem SID: 164249962
• PubChem CID: 5923861

CALCULATED PROPERTIES

• Acid pKa: 9.883984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6697168
• LogD (pH = 7.4): 3.7360022
• Log P: 3.738362
• Molar Refractivity: 105.1769 cm^3
• Polarizability: 40.5063 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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