4-[(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase ID: 656364
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cc(c2occc2)ccc1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H28N2O2/c1-2-9-23(20(7-1)17-22-10-13-24-14-11-22)16-18-5-3-6-19(15-18)21-8-4-12-25-21/h3-6,8,12,15,20H,1-2,7,9-11,13-14,16-17H2
• InChIKey: LCLHOUFZXLVLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• Synonyms: 4-({1-[3-(2-furyl)benzyl]-2-piperidinyl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.012619891
• LogD (pH = 7.4): 1.5338557
• Log P: 3.332392
• Molar Refractivity: 101.0336 cm^3
• Polarizability: 40.728657 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -3.43
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 5