1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(4-phenoxybenzoyl)piperidine

• ChemBase ID: 838252
• Molecular Formular: C26H24N4O3
• Molecular Mass: 440.49376
• Monoisotopic Mass: 440.18484065
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H24N4O3/c1-18-23(30-16-6-14-27-26(30)28-18)25(32)29-15-5-7-20(17-29)24(31)19-10-12-22(13-11-19)33-21-8-3-2-4-9-21/h2-4,6,8-14,16,20H,5,7,15,17H2,1H3
• InChIKey: CJFRADDAXLJWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(4-phenoxybenzoyl)piperidine
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(4-phenoxybenzoyl)piperidine
• Synonyms: {1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49739
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6401272
• LogD (pH = 7.4): 2.640202
• Log P: 2.640203
• Molar Refractivity: 126.4162 cm^3
• Polarizability: 47.307728 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.62
• LOG S: -5.12
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5