2-{4-[1-(2-methoxyacetyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 667682
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C20H26N4O3/c1-27-15-19(25)24-8-4-6-17(14-24)20(26)23-11-9-22(10-12-23)18-7-3-2-5-16(18)13-21/h2-3,5,7,17H,4,6,8-12,14-15H2,1H3
• InChIKey: GJMIBKHZLCUELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-methoxyacetyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[1-(2-methoxyacetyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile
• Synonyms: 2-(4-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-1-piperazinyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.70670235
• LogD (pH = 7.4): 0.7067058
• Log P: 0.70670587
• Molar Refractivity: 102.8264 cm^3
• Polarizability: 38.915863 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -2.56
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4