6-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 595542
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n12c(=O)c(C(=O)N3CC(CN4CCCCC4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H24N6O2/c24-15(14-9-18-17-19-12-20-23(17)16(14)25)22-8-4-5-13(11-22)10-21-6-2-1-3-7-21/h9,12-13H,1-8,10-11H2,(H,18,19,20)
• InChIKey: LBMOIOKOFUIDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(1-piperidinylmethyl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.125053
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7927988
• LogD (pH = 7.4): -1.6106521
• Log P: 0.157259
• Molar Refractivity: 96.2232 cm^3
• Polarizability: 35.422222 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.27
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3