2-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrazine

• ChemBase ID: 777970
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: N1(C(=O)c2nccnc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C23H21N3O3/c27-22(17-8-10-20(11-9-17)29-19-6-2-1-3-7-19)18-5-4-14-26(16-18)23(28)21-15-24-12-13-25-21/h1-3,6-13,15,18H,4-5,14,16H2
• InChIKey: UZNPCDJSASNBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrazine
• IUPAC Traditional name: 2-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrazine
• Synonyms: (4-phenoxyphenyl)[1-(2-pyrazinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497286
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7052877
• LogD (pH = 7.4): 2.705288
• Log P: 2.705288
• Molar Refractivity: 108.5298 cm^3
• Polarizability: 41.669735 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.97
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5