N-[3-(methylsulfanyl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 580240
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(C(=O)NCCCSC)c2cnccc2)CCOCC1
• Canonical SMILES: CSCCCNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C15H23N3O2S/c1-21-11-3-6-17-15(19)14(13-4-2-5-16-12-13)18-7-9-20-10-8-18/h2,4-5,12,14H,3,6-11H2,1H3,(H,17,19)
• InChIKey: QWHDDSVSHKGARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[3-(methylthio)propyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46976537
• LogD (pH = 7.4): 0.5915918
• Log P: 0.5933791
• Molar Refractivity: 85.9044 cm^3
• Polarizability: 33.601036 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -1.62
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7