N-[1-(pyrimidin-2-yl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 588098
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(N2CCC(NC3CN4CCC3CC4)CC2)ncccn1
• Canonical SMILES: C1CN(CCC1NC1CN2CCC1CC2)c1ncccn1
• InChI: InChI=1S/C16H25N5/c1-6-17-16(18-7-1)21-10-4-14(5-11-21)19-15-12-20-8-2-13(15)3-9-20/h1,6-7,13-15,19H,2-5,8-12H2
• InChIKey: RYALVFDRFOYKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-(1-pyrimidin-2-ylpiperidin-4-yl)quinuclidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2127972
• LogD (pH = 7.4): -1.9083318
• Log P: 0.8559725
• Molar Refractivity: 85.2236 cm^3
• Polarizability: 32.64426 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -1.81
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3