N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 551398
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(N2CCN(CC2)CCNC(=O)C2CC=CCC2)ncccn1
• Canonical SMILES: O=C(C1CCC=CC1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N5O/c23-16(15-5-2-1-3-6-15)18-9-10-21-11-13-22(14-12-21)17-19-7-4-8-20-17/h1-2,4,7-8,15H,3,5-6,9-14H2,(H,18,23)
• InChIKey: BTWUBSBDPRLAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohex-3-ene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.435706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45410636
• LogD (pH = 7.4): 1.4100615
• Log P: 1.4571283
• Molar Refractivity: 92.8594 cm^3
• Polarizability: 34.655537 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.79
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5