N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxypyridine-3-carboxamide

• ChemBase ID: 690771
• Molecular Formular: C18H14ClN3O2
• Molecular Mass: 339.77566
• Monoisotopic Mass: 339.07745438
• SMILES: C(=O)(NC(c1ccc(cc1)Cl)c1ccncc1)c1c(nccc1)O
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H14ClN3O2/c19-14-5-3-12(4-6-14)16(13-7-10-20-11-8-13)22-18(24)15-2-1-9-21-17(15)23/h1-11,16H,(H,21,23)(H,22,24)
• InChIKey: XLLGABVMRRFQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxypyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxypyridine-3-carboxamide
• Synonyms: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.559554
• LogD (pH = 7.4): 3.6632922
• Log P: 3.6658676
• Molar Refractivity: 91.7139 cm^3
• Polarizability: 34.871124 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -2.89
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4