4-(4-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]butanamide

• ChemBase ID: 849358
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(NCC(c1ncccc1)O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCC(c1ccccn1)O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2/c18-14-9-7-13(8-10-14)4-3-6-17(22)20-12-16(21)15-5-1-2-11-19-15/h1-2,5,7-11,16,21H,3-4,6,12H2,(H,20,22)
• InChIKey: DXIWMVVANWJLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[2-hydroxy-2-(2-pyridinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5846205
• LogD (pH = 7.4): 2.630417
• Log P: 2.6310365
• Molar Refractivity: 86.0624 cm^3
• Polarizability: 33.761456 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -1.86
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7