N-(1-methylpiperidin-4-yl)-2-(methylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 590861
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: N(C(=O)CSC)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CSCC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C15H23N3OS/c1-17-9-5-14(6-10-17)18(15(19)12-20-2)11-13-3-7-16-8-4-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3
• InChIKey: CNDDTNVPQRQROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-2-(methylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-2-(methylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: N-(1-methyl-4-piperidinyl)-2-(methylthio)-N-(4-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3822196
• LogD (pH = 7.4): -0.5230927
• Log P: 0.5642452
• Molar Refractivity: 84.6463 cm^3
• Polarizability: 32.909748 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -0.77
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5