1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one

• ChemBase ID: 791403
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCCC1)c1ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C17H23N3O3/c1-23-14-8-5-9-18-16(14)17(22)19-10-11-20(15(21)12-19)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-12H2,1H3
• InChIKey: SDYHRIQWGFLPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one
• Synonyms: 1-cyclohexyl-4-[(3-methoxypyridin-2-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.415539
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.027867
• LogD (pH = 7.4): 1.027883
• Log P: 1.0278833
• Molar Refractivity: 85.6095 cm^3
• Polarizability: 32.987946 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -2.59
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3