1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 640990
• Molecular Formular: C19H20F2N2O2S
• Molecular Mass: 378.4361064
• Monoisotopic Mass: 378.12135533
• SMILES: c1(C(=O)C2CN(C(=O)CCc3c(ncs3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCc1scnc1C)F
• InChI: InChI=1S/C19H20F2N2O2S/c1-12-17(26-11-22-12)6-7-18(24)23-8-2-3-13(10-23)19(25)15-9-14(20)4-5-16(15)21/h4-5,9,11,13H,2-3,6-8,10H2,1H3
• InChIKey: JPTUSGLQIOCOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: (2,5-difluorophenyl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.798 cm^3
• Polarizability: 36.01391 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.329677
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8869023
• LogD (pH = 7.4): 2.8872316
• Log P: 2.8872356

供应商提供(Chembridge)

• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -4.17