4-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 532418
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: c1(oc(cc1)CN1CCC(N2CCSCC2)CC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-2-12-22-18(3-1)19-5-4-17(23-19)15-20-8-6-16(7-9-20)21-10-13-24-14-11-21/h4-5,16,18H,1-3,6-15H2
• InChIKey: FRFAUFOTWVEHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidin-4-yl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0796945
• LogD (pH = 7.4): 0.22272821
• Log P: 2.0687652
• Molar Refractivity: 101.0596 cm^3
• Polarizability: 39.427917 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: 2.37
• LOG S: -2.77
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4