4-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 837814
• Molecular Formular: C18H26N2O2S2
• Molecular Mass: 366.54124
• Monoisotopic Mass: 366.14357008
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H26N2O2S2/c21-18(17-4-3-16(24-17)15-2-1-11-22-15)20-7-5-14(6-8-20)19-9-12-23-13-10-19/h3-4,14-15H,1-2,5-13H2
• InChIKey: AZDCLTDGRZKKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-(1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8466249
• LogD (pH = 7.4): 0.9008924
• Log P: 2.0458653
• Molar Refractivity: 101.1933 cm^3
• Polarizability: 38.876926 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -3.28
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3