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

• ChemBase ID: 710277
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2c(F)cccc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H24FN5O2/c1-26-13-16-12-24(22-21-16)11-14-6-8-23(9-7-14)18(25)20-10-15-4-2-3-5-17(15)19/h2-5,12,14H,6-11,13H2,1H3,(H,20,25)
• InChIKey: OMDFHXJLJJTLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4490844
• LogD (pH = 7.4): 1.4490854
• Log P: 1.4490855
• Molar Refractivity: 107.306 cm^3
• Polarizability: 36.216595 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.82
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6