1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 453317
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-23-19(25-24-15)11-12-20(27)26-13-5-6-17(14-26)21(28)16-7-9-18(10-8-16)22(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,23,24,25)
• InChIKey: MVQHJEUXUNKXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (4-tert-butylphenyl){1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2558324
• LogD (pH = 7.4): 3.248855
• Log P: 3.2566268
• Molar Refractivity: 111.2044 cm^3
• Polarizability: 42.003296 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.52
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6