N-cyclooctyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 582216
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NC1CCCCCCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(23-16-8-4-2-1-3-5-9-16)14-18-20(26)22-12-13-24(18)15-17-10-6-7-11-21-17/h6-7,10-11,16,18H,1-5,8-9,12-15H2,(H,22,26)(H,23,25)
• InChIKey: ACWKENMBVVLMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-cyclooctyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-cyclooctyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3705058
• LogD (pH = 7.4): 1.5312407
• Log P: 1.5337275
• Molar Refractivity: 100.2205 cm^3
• Polarizability: 39.53759 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -2.06
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5