2-(4-fluorophenyl)-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 338621
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2ccc(F)cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2/c18-15-3-1-13(2-4-15)9-17(24)21-7-5-14(6-8-21)10-22-11-16(12-23)19-20-22/h1-4,11,14,23H,5-10,12H2
• InChIKey: QIMSKEYVNPSOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: [1-({1-[(4-fluorophenyl)acetyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.025694
• LogD (pH = 7.4): 1.025695
• Log P: 1.0256951
• Molar Refractivity: 99.0907 cm^3
• Polarizability: 33.16228 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.98
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5