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

• ChemBase ID: 692896
• Molecular Formular: C15H24N2S2
• Molecular Mass: 296.49446
• Monoisotopic Mass: 296.13809078
• SMILES: s1c(ccc1CN1CCSCC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)CN1CCSCC1
• InChI: InChI=1S/C15H24N2S2/c1-2-6-16(7-3-1)12-14-4-5-15(19-14)13-17-8-10-18-11-9-17/h4-5H,1-3,6-13H2
• InChIKey: YUVMXITYCPHEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}thiomorpholine
• Synonyms: 4-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9654918
• LogD (pH = 7.4): 1.2576605
• Log P: 3.112885
• Molar Refractivity: 87.3195 cm^3
• Polarizability: 33.894394 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.4
• LOG S: -2.4
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4