3-[1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 698782
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(N2CC(CCC(=O)N)CCC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C13H20N4O2/c1-19-11-7-15-13(16-8-11)17-6-2-3-10(9-17)4-5-12(14)18/h7-8,10H,2-6,9H2,1H3,(H2,14,18)
• InChIKey: YDIQVGIPIIBSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-[1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-[1-(5-methoxy-2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6557438
• LogD (pH = 7.4): 0.65618044
• Log P: 0.656186
• Molar Refractivity: 72.8633 cm^3
• Polarizability: 27.441198 Å^3
• Polar Surface Area: 81.34 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: 1.2
• LOG S: -2.15
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5