4-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 594499
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: C(=O)(c1cc(NCC(c2c(Cl)cccc2)O)ccn1)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCC(c1ccccc1Cl)O)C
• InChI: InChI=1S/C17H20ClN3O2/c1-11(2)21-17(23)15-9-12(7-8-19-15)20-10-16(22)13-5-3-4-6-14(13)18/h3-9,11,16,22H,10H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: SFFQFYNKHIAVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-isopropylpyridine-2-carboxamide
• Synonyms: 4-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-isopropyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830185
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0826762
• LogD (pH = 7.4): 2.1590097
• Log P: 2.160084
• Molar Refractivity: 92.2453 cm^3
• Polarizability: 34.70533 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.14
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6