N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]butanamide

• ChemBase ID: 199376
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C15H21N3OS/c1-2-6-14(19)17-15(20)18-10-4-3-8-13(18)12-7-5-9-16-11-12/h5,7,9,11,13H,2-4,6,8,10H2,1H3,(H,17,19,20)
• InChIKey: ZJTDUSLOFLLUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]butanamide
• IUPAC Traditional name: N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]butanamide

Database IDs

• PubChem SID: 164255286
• PubChem CID: 5159922

CALCULATED PROPERTIES

• Acid pKa: 9.804753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.455386
• LogD (pH = 7.4): 2.5213938
• Log P: 2.5240345
• Molar Refractivity: 83.9886 cm^3
• Polarizability: 32.898056 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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