4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one

• ChemBase ID: 346351
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C18H21N5O3/c24-17-13-21(8-9-23(17)14-5-2-1-3-6-14)18(25)16-12-22(20-19-16)11-15-7-4-10-26-15/h1-3,5-6,12,15H,4,7-11,13H2
• InChIKey: CKQSSUFDJITZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one
• Synonyms: 1-phenyl-4-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289976
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.72748804
• LogD (pH = 7.4): 0.7274881
• Log P: 0.72748816
• Molar Refractivity: 105.5817 cm^3
• Polarizability: 35.687595 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -2.55
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4