2-(pyridin-3-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine

• ChemBase ID: 466321
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(scc1)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: c1ccc(cn1)C1OCCN(C1)Cc1nccs1
• InChI: InChI=1S/C13H15N3OS/c1-2-11(8-14-3-1)12-9-16(5-6-17-12)10-13-15-4-7-18-13/h1-4,7-8,12H,5-6,9-10H2
• InChIKey: XSCXIFLEEWKWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine
• IUPAC Traditional name: 2-(pyridin-3-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine
• Synonyms: 2-pyridin-3-yl-4-(1,3-thiazol-2-ylmethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7390021
• LogD (pH = 7.4): 0.9903995
• Log P: 0.99466914
• Molar Refractivity: 70.3365 cm^3
• Polarizability: 27.496635 Å^3
• Polar Surface Area: 38.25 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: 1.57
• LOG S: -0.14
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3