2-{4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 446966
• Molecular Formular: C19H18F2N6O
• Molecular Mass: 384.3826264
• Monoisotopic Mass: 384.15101567
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H18F2N6O/c20-13-8-12(9-14(21)10-13)17-11-27(25-24-17)15-3-6-26(7-4-15)19-16(18(22)28)2-1-5-23-19/h1-2,5,8-11,15H,3-4,6-7H2,(H2,22,28)
• InChIKey: LWORFRVUERRPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3345063
• LogD (pH = 7.4): 2.4817889
• Log P: 2.4840612
• Molar Refractivity: 111.7 cm^3
• Polarizability: 37.666756 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.94
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4