3-(furan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 529997
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(c2ncccn2)CC(NC(=O)CCc2occc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCc1ccco1
• InChI: InChI=1S/C16H20N4O2/c21-15(7-6-14-5-2-11-22-14)19-13-4-1-10-20(12-13)16-17-8-3-9-18-16/h2-3,5,8-9,11,13H,1,4,6-7,10,12H2,(H,19,21)
• InChIKey: ACEQQIZOBDPVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(2-furyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.81234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5050691
• LogD (pH = 7.4): 1.5072129
• Log P: 1.5072403
• Molar Refractivity: 83.5695 cm^3
• Polarizability: 31.36861 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.73
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5