N,N-diethyl-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 699012
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1F)CC
• InChI: InChI=1S/C19H26FN5O/c1-3-24(4-2)19(26)18-14-25(22-21-18)16-9-7-11-23(13-16)12-15-8-5-6-10-17(15)20/h5-6,8,10,14,16H,3-4,7,9,11-13H2,1-2H3
• InChIKey: CSQSLJYYKJIITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-[1-(2-fluorobenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76585937
• LogD (pH = 7.4): 2.4081142
• Log P: 2.7690728
• Molar Refractivity: 111.3747 cm^3
• Polarizability: 37.505608 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -2.84
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4