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

• ChemBase ID: 619167
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2nc[nH]c2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O/c25-18-22-21-17(24(18)11-14-4-2-1-3-5-14)15-6-8-23(9-7-15)12-16-10-19-13-20-16/h1-5,10,13,15H,6-9,11-12H2,(H,19,20)(H,22,25)
• InChIKey: VZAPBBHHHVCUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.498832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4167258
• LogD (pH = 7.4): 1.1208086
• Log P: 1.5623915
• Molar Refractivity: 95.4464 cm^3
• Polarizability: 36.449696 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.67
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5