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

• ChemBase ID: 860479
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-21(17-4-5-20(23-15-17)24-9-2-13-27-14-12-24)25-10-6-18(7-11-25)28-19-3-1-8-22-16-19/h1,3-5,8,15-16,18H,2,6-7,9-14H2
• InChIKey: KHWBSILVEMVUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• IUPAC Traditional name: 4-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• Synonyms: 4-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.88059425
• LogD (pH = 7.4): 1.0299561
• Log P: 1.0320653
• Molar Refractivity: 107.2822 cm^3
• Polarizability: 40.442528 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -2.62
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4