2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 441568
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: n1(c(nnc1)SCC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C23H24N4O2S/c1-26-16-24-25-23(26)30-15-21(28)27-13-5-8-20(14-27)22(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3
• InChIKey: WTEHVWDYTMEMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethanone
• Synonyms: 4-biphenylyl(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.385077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8678849
• LogD (pH = 7.4): 2.8680072
• Log P: 2.8680089
• Molar Refractivity: 121.3869 cm^3
• Polarizability: 46.90336 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -5.13
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6