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

• ChemBase ID: 863710
• Molecular Formular: C17H28N2OS
• Molecular Mass: 308.48202
• Monoisotopic Mass: 308.19223453
• SMILES: c1(oc(cc1)CCC)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H28N2OS/c1-2-3-16-4-5-17(20-16)14-18-8-6-15(7-9-18)19-10-12-21-13-11-19/h4-5,15H,2-3,6-14H2,1H3
• InChIKey: BAUDBTWBNHCTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8540326
• LogD (pH = 7.4): 0.60200405
• Log P: 2.5295064
• Molar Refractivity: 92.0775 cm^3
• Polarizability: 35.71626 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.32