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

• ChemBase ID: 686592
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O/c26-20-23-22-19(25(20)14-16-6-2-1-3-7-16)17-9-12-24(13-10-17)15-18-8-4-5-11-21-18/h1-8,11,17H,9-10,12-15H2,(H,23,26)
• InChIKey: JWHIFXZZGFLILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.500627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30961463
• LogD (pH = 7.4): 2.0055065
• Log P: 2.4631891
• Molar Refractivity: 100.3347 cm^3
• Polarizability: 38.73324 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -0.9
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5