1-{1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 317326
• Molecular Formular: C20H25ClFN5O2
• Molecular Mass: 421.8962032
• Monoisotopic Mass: 421.16808097
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C20H25ClFN5O2/c1-13(2)11-23-20(29)18-12-27(25-24-18)16-5-7-26(8-6-16)19(28)9-14-3-4-15(22)10-17(14)21/h3-4,10,12-13,16H,5-9,11H2,1-2H3,(H,23,29)
• InChIKey: IIPLCAZBBCCUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5594864
• LogD (pH = 7.4): 2.5594685
• Log P: 2.5594869
• Molar Refractivity: 120.1311 cm^3
• Polarizability: 41.08187 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -5.83
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5