3,4-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

• ChemBase ID: 194332
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-25-17-9-8-14(12-18(17)26-2)19(24)22-20(27)23-11-4-3-7-16(23)15-6-5-10-21-13-15/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,22,24,27)
• InChIKey: NBSGYTDQQVCASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

Database IDs

• PubChem SID: 164250242
• PubChem CID: 4221681

CALCULATED PROPERTIES

• Acid pKa: 13.888695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.849134
• LogD (pH = 7.4): 2.9168081
• Log P: 2.917762
• Molar Refractivity: 108.3576 cm^3
• Polarizability: 41.78327 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds