3-(piperidin-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase ID: 865912
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: C(=O)(Nc1ccc(/C=C/c2ncccc2)cc1)NCC1CCNCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/c1ccccn1)NCC1CCNCC1
• InChI: InChI=1S/C20H24N4O/c25-20(23-15-17-10-13-21-14-11-17)24-19-8-5-16(6-9-19)4-7-18-3-1-2-12-22-18/h1-9,12,17,21H,10-11,13-15H2,(H2,23,24,25)/b7-4+
• InChIKey: JJOSDKCDXOAUSC-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC Traditional name: 3-(piperidin-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• Synonyms: N-(piperidin-4-ylmethyl)-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644589
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.71799606
• LogD (pH = 7.4): 0.006878592
• Log P: 2.5612755
• Molar Refractivity: 102.3196 cm^3
• Polarizability: 38.645164 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.84
• LOG S: -4.08
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5