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

• ChemBase ID: 525932
• Molecular Formular: C16H23FN2OS
• Molecular Mass: 310.4300232
• Monoisotopic Mass: 310.15151259
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCSC)CCC1
• Canonical SMILES: CSCCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H23FN2OS/c1-21-10-8-16(20)18-14-6-4-9-19(12-14)11-13-5-2-3-7-15(13)17/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,20)
• InChIKey: HUANMRHEDXZXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8288853
• LogD (pH = 7.4): 2.3600593
• Log P: 2.602915
• Molar Refractivity: 86.5031 cm^3
• Polarizability: 33.460358 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -2.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5