1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}azocane

• ChemBase ID: 436513
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H30N4O2/c28-23(27-15-10-20(11-16-27)29-21-7-6-12-24-18-21)19-8-9-22(25-17-19)26-13-4-2-1-3-5-14-26/h6-9,12,17-18,20H,1-5,10-11,13-16H2
• InChIKey: DFEPDNJLCCWOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}azocane
• IUPAC Traditional name: 1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}azocane
• Synonyms: 1-(5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinyl)azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.774429
• LogD (pH = 7.4): 2.9279351
• Log P: 2.9301095
• Molar Refractivity: 114.6863 cm^3
• Polarizability: 43.416573 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -4.98
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4