N-(cyclopropylmethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-propylacetamide

• ChemBase ID: 475403
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-2-10-23(13-15-6-7-15)18(24)12-17-19(25)21-9-11-22(17)14-16-5-3-4-8-20-16/h3-5,8,15,17H,2,6-7,9-14H2,1H3,(H,21,25)
• InChIKey: BADGSERYUNBGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-propylacetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-propylacetamide
• Synonyms: N-(cyclopropylmethyl)-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5529642
• LogD (pH = 7.4): 0.7261815
• Log P: 0.72890335
• Molar Refractivity: 96.1156 cm^3
• Polarizability: 37.69759 Å^3
• Polar Surface Area: 65.54 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: -0.29
• LOG S: -1.47
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8