3-[2-(2,4-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 578945
• Molecular Formular: C17H18F2N2OS
• Molecular Mass: 336.3994264
• Monoisotopic Mass: 336.11079065
• SMILES: c1(C(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)ncsc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C17H18F2N2OS/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)17(22)16-10-23-11-20-16/h5-6,8,10-12H,1-4,7,9H2
• InChIKey: VCLYXUWPJNCNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.839565
• LogD (pH = 7.4): 3.8395655
• Log P: 3.8395655
• Molar Refractivity: 86.1096 cm^3
• Polarizability: 32.06194 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -5.11
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4