1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 389171
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(CCN(C(=O)CCn2cnnc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCn1cnnc1
• InChI: InChI=1S/C18H22N4O2/c1-15(23)18(16-5-3-2-4-6-16)8-11-22(12-9-18)17(24)7-10-21-13-19-20-14-21/h2-6,13-14H,7-12H2,1H3
• InChIKey: JPJADAOELKUGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 1-{4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935667
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5656846
• LogD (pH = 7.4): 0.5659567
• Log P: 0.5659602
• Molar Refractivity: 93.0543 cm^3
• Polarizability: 34.830315 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.33
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5