4-fluoro-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 351432
• Molecular Formular: C21H25FN2OS
• Molecular Mass: 372.4994032
• Monoisotopic Mass: 372.16716265
• SMILES: C(=O)(NCC1CN(Cc2cc(SC)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2OS/c1-26-20-6-2-4-16(12-20)14-24-11-3-5-17(15-24)13-23-21(25)18-7-9-19(22)10-8-18/h2,4,6-10,12,17H,3,5,11,13-15H2,1H3,(H,23,25)
• InChIKey: BHMMALHULVLRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 4-fluoro-N-({1-[3-(methylthio)benzyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.215792
• LogD (pH = 7.4): 2.970836
• Log P: 4.071918
• Molar Refractivity: 107.7913 cm^3
• Polarizability: 40.971333 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: 4.23
• LOG S: -4.66
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5