5-(4-cyclohexylpiperazine-1-carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 318520
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H24N4O/c1-19-13-14(12-18)11-16(19)17(22)21-9-7-20(8-10-21)15-5-3-2-4-6-15/h11,13,15H,2-10H2,1H3
• InChIKey: LBVCQIAYOCFPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-[(4-cyclohexylpiperazin-1-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4638504
• LogD (pH = 7.4): 1.2995993
• Log P: 1.9972858
• Molar Refractivity: 87.2487 cm^3
• Polarizability: 32.95209 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.65
• LOG S: -2.21
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 2