3-[3-(piperidine-1-carbonyl)phenyl]-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea

• ChemBase ID: 856342
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCCSc2ncccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCSc1ccccn1
• InChI: InChI=1S/C20H24N4O2S/c25-19(24-12-4-1-5-13-24)16-7-6-8-17(15-16)23-20(26)22-11-14-27-18-9-2-3-10-21-18/h2-3,6-10,15H,1,4-5,11-14H2,(H2,22,23,26)
• InChIKey: BMLMPYZENHOADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(piperidine-1-carbonyl)phenyl]-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 3-[3-(piperidine-1-carbonyl)phenyl]-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea
• Synonyms: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-[2-(pyridin-2-ylthio)ethyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.86
• Polar Surface Area: 74.33 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.2121105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7929118
• LogD (pH = 7.4): 2.7964373
• Log P: 2.796483
• Molar Refractivity: 110.7159 cm^3
• Polarizability: 41.254265 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6