4-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase ID: 353780
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2S/c24-19(16-1-2-18(20-15-16)22-9-13-26-14-10-22)23-5-3-17(4-6-23)21-7-11-25-12-8-21/h1-2,15,17H,3-14H2
• InChIKey: GTKJCGILCYYREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC Traditional name: 4-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• Synonyms: 4-{1-[(6-thiomorpholin-4-ylpyridin-3-yl)carbonyl]piperidin-4-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0458528
• LogD (pH = 7.4): 0.62277025
• Log P: 0.9255316
• Molar Refractivity: 107.4007 cm^3
• Polarizability: 40.44625 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.11
• LOG S: -3.16
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3