3-butyl-1-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 819770
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(O)CCC1)CCc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CCc1ccccc1)CC(=O)N1CCCC(C1)O
• InChI: InChI=1S/C21H30N4O3/c1-2-3-11-19-22-25(16-20(27)23-13-7-10-18(26)15-23)21(28)24(19)14-12-17-8-5-4-6-9-17/h4-6,8-9,18,26H,2-3,7,10-16H2,1H3
• InChIKey: UUHLNPIGRMIJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
• Synonyms: 5-butyl-2-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3841565
• LogD (pH = 7.4): 2.3841565
• Log P: 2.3841565
• Molar Refractivity: 107.3592 cm^3
• Polarizability: 41.407337 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.74
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 8