4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,4-oxazepane

• ChemBase ID: 789987
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(Cc2occc2)CC(CN2CCCOCC2)CCC1
• Canonical SMILES: O1CCCN(CC1)CC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H26N2O2/c1-4-15(12-17-7-3-9-19-11-8-17)13-18(6-1)14-16-5-2-10-20-16/h2,5,10,15H,1,3-4,6-9,11-14H2
• InChIKey: HLBVPGFHSVUIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6184413
• LogD (pH = 7.4): -0.93310386
• Log P: 1.3453121
• Molar Refractivity: 81.1018 cm^3
• Polarizability: 31.574558 Å^3
• Polar Surface Area: 28.85 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: 1.63
• LOG S: 0.26
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4