N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase ID: 384829
• Molecular Formular: C16H23FN2OS
• Molecular Mass: 310.4300232
• Monoisotopic Mass: 310.15151259
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CSC)C)CCC1
• Canonical SMILES: CSCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H23FN2OS/c1-18(16(20)12-21-2)14-7-5-9-19(11-14)10-13-6-3-4-8-15(13)17/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: NJBZEQUXGKYGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)acetamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6877903
• LogD (pH = 7.4): 2.1726716
• Log P: 2.3820226
• Molar Refractivity: 86.7988 cm^3
• Polarizability: 33.463146 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -1.92
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4