N-(4-fluoro-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 446215
• Molecular Formular: C15H21FN2OS
• Molecular Mass: 296.4034432
• Monoisotopic Mass: 296.13586252
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1c(cc(cc1)F)C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C15H21FN2OS/c1-11-9-13(16)3-4-14(11)17-15(19)18-7-5-12(6-8-18)10-20-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,19)
• InChIKey: JZVMOXCNYMUTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913098
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3979251
• LogD (pH = 7.4): 3.397925
• Log P: 3.3979251
• Molar Refractivity: 83.8706 cm^3
• Polarizability: 31.153852 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.91
• LOG S: -3.85
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3