1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 341300
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)CCC(C(=O)N(C(C)C)CCO)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-13(2)21(9-10-22)18(24)15-5-8-17(23)20(12-15)11-14-3-6-16(19)7-4-14/h3-4,6-7,13,15,22H,5,8-12H2,1-2H3
• InChIKey: UDMXZMIRSPJMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-N-isopropyl-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-(2-hydroxyethyl)-N-isopropyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.519495
• LogD (pH = 7.4): 1.5194957
• Log P: 1.5194957
• Molar Refractivity: 94.3342 cm^3
• Polarizability: 36.623837 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -1.98
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5