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

• ChemBase ID: 547688
• Molecular Formular: C14H22N2S2
• Molecular Mass: 282.46788
• Monoisotopic Mass: 282.12244071
• SMILES: c1(cc(sc1)CN1CCSCC1)CN1CCCC1
• Canonical SMILES: S1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C14H22N2S2/c1-2-4-15(3-1)10-13-9-14(18-12-13)11-16-5-7-17-8-6-16/h9,12H,1-8,10-11H2
• InChIKey: ZVIPDVCTGYHHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5357354
• LogD (pH = 7.4): 0.7476186
• Log P: 2.535877
• Molar Refractivity: 82.9344 cm^3
• Polarizability: 32.04813 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: 1.83
• LOG S: -1.81
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4