4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1,4-oxazepane

• ChemBase ID: 820142
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H24N2O3/c19-16(18-7-3-9-20-11-8-18)14-4-1-6-17(12-14)13-15-5-2-10-21-15/h2,5,10,14H,1,3-4,6-9,11-13H2
• InChIKey: NMKZKQHOLGJYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1,4-oxazepane
• Synonyms: 4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2382796
• LogD (pH = 7.4): -0.49854705
• Log P: 0.6857761
• Molar Refractivity: 80.775 cm^3
• Polarizability: 31.271236 Å^3
• Polar Surface Area: 45.92 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: 1.25
• LOG S: -0.05
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3