1-cyclopentanecarbonyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase ID: 835784
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCNc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c24-18(22-11-10-21-17-6-3-9-20-14-17)15-7-12-23(13-8-15)19(25)16-4-1-2-5-16/h3,6,9,14-16,21H,1-2,4-5,7-8,10-13H2,(H,22,24)
• InChIKey: WHVNFAJMOAGGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[2-(pyridin-3-ylamino)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-[2-(3-pyridinylamino)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.648893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3561778
• LogD (pH = 7.4): 0.6272856
• Log P: 0.632668
• Molar Refractivity: 98.0872 cm^3
• Polarizability: 37.318893 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.14
• LOG S: -2.9
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6