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

• ChemBase ID: 621170
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1F)NC1CCCC1
• InChI: InChI=1S/C20H26FN5O/c21-18-10-4-1-6-15(18)12-25-11-5-9-17(13-25)26-14-19(23-24-26)20(27)22-16-7-2-3-8-16/h1,4,6,10,14,16-17H,2-3,5,7-9,11-13H2,(H,22,27)
• InChIKey: PYOXXABBDKPRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1821364
• LogD (pH = 7.4): 2.8248434
• Log P: 3.1864827
• Molar Refractivity: 113.394 cm^3
• Polarizability: 38.621338 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.69
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5