6-oxo-N-[3-(propan-2-yloxy)propyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 545742
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOC(C)C)Cc1ncccc1
• Canonical SMILES: CC(OCCCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C18H27N3O3/c1-14(2)24-11-5-10-20-18(23)15-7-8-17(22)21(12-15)13-16-6-3-4-9-19-16/h3-4,6,9,14-15H,5,7-8,10-13H2,1-2H3,(H,20,23)
• InChIKey: YXSVJEUGBGQVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[3-(propan-2-yloxy)propyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(3-isopropoxypropyl)-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24097426
• LogD (pH = 7.4): 0.2584331
• Log P: 0.25866064
• Molar Refractivity: 91.5702 cm^3
• Polarizability: 35.76043 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.66
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7