N-cyclopropyl-1-{2-[1-(2-fluorobenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 866130
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2c(F)cccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1C(=O)c1ccccc1F)NC1CC1
• InChI: InChI=1S/C20H24FN5O2/c21-17-7-2-1-6-16(17)20(28)26-11-4-3-5-15(26)10-12-25-13-18(23-24-25)19(27)22-14-8-9-14/h1-2,6-7,13-15H,3-5,8-12H2,(H,22,27)
• InChIKey: SGWODGKOBAUJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.158469
• LogD (pH = 7.4): 2.1584556
• Log P: 2.1584694
• Molar Refractivity: 113.9875 cm^3
• Polarizability: 38.23239 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.843128

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -5.37
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6