3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-(pyridin-3-yl)urea

• ChemBase ID: 599004
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(Nc1cnccc1)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H24N4O2/c21-16(19-14-3-1-7-17-11-14)18-13-5-8-20(9-6-13)12-15-4-2-10-22-15/h1,3,7,11,13,15H,2,4-6,8-10,12H2,(H2,18,19,21)
• InChIKey: UZBOPXFMBVPJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-(pyridin-3-yl)urea
• IUPAC Traditional name: 3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-(pyridin-3-yl)urea
• Synonyms: N-pyridin-3-yl-N'-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6113968
• LogD (pH = 7.4): -0.8439027
• Log P: 0.32880944
• Molar Refractivity: 86.0433 cm^3
• Polarizability: 32.7887 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.06
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4