4-benzyl-1-[(2S)-2-methylbutyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 730810
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1(c(=O)n(nc1C1CCNCC1)C[C@H](CC)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H](Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C19H28N4O/c1-3-15(2)13-23-19(24)22(14-16-7-5-4-6-8-16)18(21-23)17-9-11-20-12-10-17/h4-8,15,17,20H,3,9-14H2,1-2H3/t15-/m0/s1
• InChIKey: KOIRIXBWAXRYBQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(2S)-2-methylbutyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-2-[(2S)-2-methylbutyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18227527
• LogD (pH = 7.4): 0.8356738
• Log P: 3.4044166
• Molar Refractivity: 96.3484 cm^3
• Polarizability: 37.40803 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.22
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 6