(1S,6R)-3-[3-(piperidine-1-carbonyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 625220
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(c(N2C[C@H]3N[C@@H](CC2)CC3)nccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cccnc1N1CC[C@@H]2N[C@H](C1)CC2)N1CCCCC1
• InChI: InChI=1S/C18H26N4O/c23-18(21-10-2-1-3-11-21)16-5-4-9-19-17(16)22-12-8-14-6-7-15(13-22)20-14/h4-5,9,14-15,20H,1-3,6-8,10-13H2/t14-,15+/m1/s1
• InChIKey: AHCFKNAHMSYZKH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[3-(piperidine-1-carbonyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[3-(piperidine-1-carbonyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.582254
• LogD (pH = 7.4): -1.2296016
• Log P: 1.6557963
• Molar Refractivity: 92.1592 cm^3
• Polarizability: 34.841755 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.77
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2