2-[1-(furan-3-ylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 696536
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H23N5O3/c26-8-4-19-12-24(7-6-23(19)11-16-5-9-28-13-16)20(27)17-2-1-3-18(10-17)25-14-21-22-15-25/h1-3,5,9-10,13-15,19,26H,4,6-8,11-12H2
• InChIKey: UEEHAVGPMLOOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-furylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79998916
• LogD (pH = 7.4): 0.16691124
• Log P: 0.21541409
• Molar Refractivity: 117.0984 cm^3
• Polarizability: 40.14331 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -2.98
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6