1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 785846
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(c2nccs2)CCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C21H24N4OS/c1-15-13-16(2)25(23-15)14-17-6-8-18(9-7-17)21(26)24-11-4-3-5-19(24)20-22-10-12-27-20/h6-10,12-13,19H,3-5,11,14H2,1-2H3
• InChIKey: MPMGYGFJBBGUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.37
• LOG S: -4.0
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 119.2223 cm^3
• Polarizability: 40.696445 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2703247
• LogD (pH = 7.4): 3.2732205
• Log P: 3.2732577