1-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 477601
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(F)cccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)10-21-18(26)17-12-25(23-22-17)14-6-5-9-24(11-14)19(27)15-7-3-4-8-16(15)20/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3,(H,21,26)
• InChIKey: NEYNJALKJQYXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2-fluorobenzoyl)-3-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4326792
• LogD (pH = 7.4): 2.4326613
• Log P: 2.4326797
• Molar Refractivity: 111.0541 cm^3
• Polarizability: 37.115955 Å^3
• Polar Surface Area: 80.12 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: 2.61
• LOG S: -5.46
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4