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

• ChemBase ID: 676172
• Molecular Formular: C19H19ClN6O
• Molecular Mass: 382.84676
• Monoisotopic Mass: 382.13088694
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H19ClN6O/c20-14-4-1-3-13(11-14)17-12-26(24-23-17)15-6-9-25(10-7-15)19-16(18(21)27)5-2-8-22-19/h1-5,8,11-12,15H,6-7,9-10H2,(H2,21,27)
• InChIKey: GDZVSAUJXQJORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[4-(3-chlorophenyl)-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): 2.6531472
• LogD (pH = 7.4): 2.8004298
• Log P: 2.8027022
• Molar Refractivity: 116.072 cm^3
• Polarizability: 40.151947 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: 2.7
• LOG S: -4.29
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4