1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase ID: 568606
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c2cc(C(=O)N3CCN(CC4CCN(CC4)C)CC3)ccc2)cnnc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H28N6O/c1-23-7-5-17(6-8-23)14-24-9-11-25(12-10-24)20(27)18-3-2-4-19(13-18)26-15-21-22-16-26/h2-4,13,15-17H,5-12,14H2,1H3
• InChIKey: LWSYUUQDXBAAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• Synonyms: 1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.904642
• LogD (pH = 7.4): -1.7897472
• Log P: 0.40847751
• Molar Refractivity: 119.4136 cm^3
• Polarizability: 41.21816 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -3.48
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4