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

• ChemBase ID: 584682
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: N1(Cc2occc2)CCC(CN2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)CC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C15H24N2OS/c1-2-15(18-9-1)13-16-5-3-14(4-6-16)12-17-7-10-19-11-8-17/h1-2,9,14H,3-8,10-13H2
• InChIKey: FYTQXRYDJCREGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.1042566
• LogD (pH = 7.4): -0.94514555
• Log P: 1.8234549
• Molar Refractivity: 82.6208 cm^3
• Polarizability: 32.106514 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -0.87
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4