ethyl 4-{[2-(pyridin-3-yl)piperidine-1-carbothioyl]amino}benzoate

• ChemBase ID: 194626
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H23N3O2S/c1-2-25-19(24)15-8-10-17(11-9-15)22-20(26)23-13-4-3-7-18(23)16-6-5-12-21-14-16/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,22,26)
• InChIKey: RGCGHJMMRRYERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(pyridin-3-yl)piperidine-1-carbothioyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-[2-(pyridin-3-yl)piperidine-1-carbothioylamino]benzoate

Database IDs

• PubChem SID: 164250536
• PubChem CID: 4640102

CALCULATED PROPERTIES

• Acid pKa: 9.261626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.923152
• LogD (pH = 7.4): 3.9852629
• Log P: 3.991851
• Molar Refractivity: 108.4238 cm^3
• Polarizability: 41.30772 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds