1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase ID: 527407
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2c(cc(cc2)C)F)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C18H23FN4OS/c1-12-4-5-14(15(19)10-12)17(24)23-8-6-13(7-9-23)11-16-20-21-18(25-3)22(16)2/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: ZIIHVMBXVXLVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• Synonyms: 1-(2-fluoro-4-methylbenzoyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.965603
• LogD (pH = 7.4): 2.9659472
• Log P: 2.9659514
• Molar Refractivity: 101.2993 cm^3
• Polarizability: 37.062424 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -3.28
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4