4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 318779
• Molecular Formular: C17H23FN6O
• Molecular Mass: 346.4025232
• Monoisotopic Mass: 346.19173761
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2c(F)cccc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H23FN6O/c18-16-4-2-1-3-14(16)10-20-17(25)23-7-5-13(6-8-23)11-24-12-15(9-19)21-22-24/h1-4,12-13H,5-11,19H2,(H,20,25)
• InChIKey: NHNLASWGELQTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• Synonyms: 4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2-fluorobenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8664608
• LogD (pH = 7.4): -0.20137805
• Log P: 0.6990771
• Molar Refractivity: 104.2123 cm^3
• Polarizability: 35.186756 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.32
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5