ethyl 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetamido]piperidine-1-carboxylate

• ChemBase ID: 857492
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1N(CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O4/c1-2-29-21(28)24-11-8-17(9-12-24)23-19(26)14-18-20(27)22-10-13-25(18)15-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: YSVPVPJYFDOKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetamido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetamido]piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(1-benzyl-3-oxo-2-piperazinyl)acetyl]amino}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8589245
• LogD (pH = 7.4): 0.1559883
• Log P: 0.21131974
• Molar Refractivity: 108.7779 cm^3
• Polarizability: 42.36549 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -2.67
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5