1-[2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetyl]piperidine-4-carbonitrile

• ChemBase ID: 503162
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(C#N)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)C#N)c1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-2-3-11-24-14-15-26(22(29)21(24)28)19(18-7-5-4-6-8-18)20(27)25-12-9-17(16-23)10-13-25/h4-8,17,19H,2-3,9-15H2,1H3
• InChIKey: NJEZLDVKAGTPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetyl]piperidine-4-carbonitrile
• Synonyms: 1-[(4-butyl-2,3-dioxopiperazin-1-yl)(phenyl)acetyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3553233
• LogD (pH = 7.4): 1.3553233
• Log P: 1.3553233
• Molar Refractivity: 108.9937 cm^3
• Polarizability: 41.821762 Å^3
• Polar Surface Area: 84.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -4.36
• Polar Surface Area: 84.72 Å^2
• Rotatable Bonds: 6