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

• ChemBase ID: 837476
• Molecular Formular: C17H22FN5O2
• Molecular Mass: 347.3872832
• Monoisotopic Mass: 347.17575319
• SMILES: n1nc(cn1CC1CCN(C(=O)COc2ccc(F)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23/h1-4,11,13H,5-10,12,19H2
• InChIKey: LAIDJSTYSPGHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-fluorophenoxy)ethanone
• Synonyms: 1-[1-({1-[(4-fluorophenoxy)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9641608
• LogD (pH = 7.4): -0.29907814
• Log P: 0.60137707
• Molar Refractivity: 101.9884 cm^3
• Polarizability: 34.74924 Å^3
• Polar Surface Area: 86.27 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: 0.17
• LOG S: -3.19
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6