N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(methylsulfanyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 371517
• Molecular Formular: C14H28N2OS
• Molecular Mass: 272.44992
• Monoisotopic Mass: 272.19223453
• SMILES: N(C(=O)CSC)(CCN1CCC(CC1)C)C(C)C
• Canonical SMILES: CSCC(=O)N(C(C)C)CCN1CCC(CC1)C
• InChI: InChI=1S/C14H28N2OS/c1-12(2)16(14(17)11-18-4)10-9-15-7-5-13(3)6-8-15/h12-13H,5-11H2,1-4H3
• InChIKey: VNJSUGDQGZZBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(methylsulfanyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(methylsulfanyl)acetamide
• Synonyms: N-isopropyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8734101
• LogD (pH = 7.4): 0.8856051
• Log P: 1.9600512
• Molar Refractivity: 80.6166 cm^3
• Polarizability: 31.585901 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -3.48
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6