6-(4-cyclopentylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 477732
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CC2)C2CCCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-5-18-14-20(29-25-18)16-24-22(28)17-8-9-21(23-15-17)27-12-10-26(11-13-27)19-6-3-4-7-19/h8-9,14-15,19H,2-7,10-13,16H2,1H3,(H,24,28)
• InChIKey: PTIRRAHRRIDYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-cyclopentylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-cyclopentylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(4-cyclopentyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -5.61

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.268564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2065123
• LogD (pH = 7.4): 1.974201
• Log P: 3.019707
• Molar Refractivity: 114.8331 cm^3
• Polarizability: 42.913628 Å^3
• Polar Surface Area: 74.5 Å^2