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

• ChemBase ID: 474481
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(C(=O)N)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C22H30N4O4/c1-2-3-11-24-14-15-26(22(30)21(24)29)18(16-7-5-4-6-8-16)20(28)25-12-9-17(10-13-25)19(23)27/h4-8,17-18H,2-3,9-15H2,1H3,(H2,23,27)
• InChIKey: DTKSUWVWZHQXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49043176
• LogD (pH = 7.4): 0.4904318
• Log P: 0.4904318
• Molar Refractivity: 111.8366 cm^3
• Polarizability: 43.20528 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.35
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 7