5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 610101
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C16H22N4O/c1-4-15-11-19(7-8-20(15)12(2)3)16(21)13-5-6-14(9-17)18-10-13/h5-6,10,12,15H,4,7-8,11H2,1-3H3
• InChIKey: PJPXNDAAURZQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridine-2-carbonitrile
• Synonyms: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45097968
• LogD (pH = 7.4): 1.2864056
• Log P: 1.8551123
• Molar Refractivity: 82.2828 cm^3
• Polarizability: 31.472006 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.48
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3