2-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 578881
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(N2CCC(N3CCN(c4ncccc4)CC3)CC2)ncccn1
• Canonical SMILES: c1ccc(nc1)N1CCN(CC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6/c1-2-7-19-17(4-1)23-14-12-22(13-15-23)16-5-10-24(11-6-16)18-20-8-3-9-21-18/h1-4,7-9,16H,5-6,10-15H2
• InChIKey: DGEULTGLPKGMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-[4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.52853054
• LogD (pH = 7.4): 1.3767757
• Log P: 1.9783963
• Molar Refractivity: 97.2532 cm^3
• Polarizability: 36.156574 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.46
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3