4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

• ChemBase ID: 586224
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: n1c([nH]nc1C)C1CCN(Cc2nc(cs2)c2ccccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5S/c1-13-19-18(22-21-13)15-7-9-23(10-8-15)11-17-20-16(12-24-17)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,19,21,22)
• InChIKey: UYDLKSKUPWGRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• Synonyms: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6442995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.207936
• LogD (pH = 7.4): 2.887877
• Log P: 3.3022277
• Molar Refractivity: 97.6231 cm^3
• Polarizability: 38.10233 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.14
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4