1-(2-methoxyacetyl)-N-{3-[(pyridin-3-yl)amino]propyl}piperidine-3-carboxamide

• ChemBase ID: 481748
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)COC)CC(C(=O)NCCCNc2cnccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C17H26N4O3/c1-24-13-16(22)21-10-3-5-14(12-21)17(23)20-9-4-8-19-15-6-2-7-18-11-15/h2,6-7,11,14,19H,3-5,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: WPFJIOJRZXXBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-{3-[(pyridin-3-yl)amino]propyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-[3-(pyridin-3-ylamino)propyl]piperidine-3-carboxamide
• Synonyms: 1-(methoxyacetyl)-N-[3-(3-pyridinylamino)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.303719
• LogD (pH = 7.4): -1.0009089
• Log P: -0.9945199
• Molar Refractivity: 92.6508 cm^3
• Polarizability: 35.079475 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.42
• LOG S: -1.74
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8