3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 379177
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1c([nH]nc1CCC(=O)N1C(c2ccc(cc2)F)CCCC1)N
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H20FN5O/c17-12-6-4-11(5-7-12)13-3-1-2-10-22(13)15(23)9-8-14-19-16(18)21-20-14/h4-7,13H,1-3,8-10H2,(H3,18,19,20,21)
• InChIKey: XFMWZFIVXNSCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-[2-(4-fluorophenyl)-1-piperidinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.227894
• LogD (pH = 7.4): 2.2239685
• Log P: 2.2600064
• Molar Refractivity: 86.8677 cm^3
• Polarizability: 31.897442 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.75
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4