1-(2-methoxyethyl)-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 380893
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2cnccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C17H25N3O3/c1-23-11-10-20-13-15(6-7-16(20)21)17(22)19-9-3-5-14-4-2-8-18-12-14/h2,4,8,12,15H,3,5-7,9-11,13H2,1H3,(H,19,22)
• InChIKey: TXWWMUAQDJKFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-6-oxo-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01537995
• LogD (pH = 7.4): 0.07574479
• Log P: 0.077075906
• Molar Refractivity: 87.4156 cm^3
• Polarizability: 33.92472 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: 0.21
• LOG S: -1.86
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7