N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 544480
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: n1cnn(CC(=O)NCC(N2CCCCC2)c2ccc(cc2)F)c1
• Canonical SMILES: O=C(Cn1ncnc1)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C17H22FN5O/c18-15-6-4-14(5-7-15)16(22-8-2-1-3-9-22)10-20-17(24)11-23-13-19-12-21-23/h4-7,12-13,16H,1-3,8-11H2,(H,20,24)
• InChIKey: IPFSZGGOTGVVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[2-(4-fluorophenyl)-2-(1-piperidinyl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7132612
• LogD (pH = 7.4): 0.972288
• Log P: 1.4052558
• Molar Refractivity: 101.5993 cm^3
• Polarizability: 34.109184 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -2.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6