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

• ChemBase ID: 351777
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: n1nc(cn1CC1CCN(C(=O)CCc2ccc(F)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN5O/c19-16-4-1-14(2-5-16)3-6-18(25)23-9-7-15(8-10-23)12-24-13-17(11-20)21-22-24/h1-2,4-5,13,15H,3,6-12,20H2
• InChIKey: JETWMFNMCOHZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one
• Synonyms: 1-[1-({1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.46292678
• Log P: 1.363382
• Molar Refractivity: 105.3492 cm^3
• Polarizability: 35.870953 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2021561

供应商提供(Chembridge)

• Log P: -0.06
• LOG S: -2.98
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1