4-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

• ChemBase ID: 396684
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(nc2c(o1)cccc2)N1CCC(n2nnc(c2)CN2CC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N7O2/c27-18-13-24(10-7-20-18)11-14-12-26(23-22-14)15-5-8-25(9-6-15)19-21-16-3-1-2-4-17(16)28-19/h1-4,12,15H,5-11,13H2,(H,20,27)
• InChIKey: IVPQOVPPOVLVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• Synonyms: 4-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706937
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.691246
• LogD (pH = 7.4): 0.71477765
• Log P: 0.71508646
• Molar Refractivity: 114.2614 cm^3
• Polarizability: 40.109024 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.72
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 4