1-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 865095
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C(=O)(N1CCN(C(=O)COc2ccccc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cnc(nc1)C1CC1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-18(14-27-17-4-2-1-3-5-17)23-8-10-24(11-9-23)20(26)16-12-21-19(22-13-16)15-6-7-15/h1-5,12-13,15H,6-11,14H2
• InChIKey: UKRNSIMGMINUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
• Synonyms: 2-cyclopropyl-5-{[4-(phenoxyacetyl)piperazin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.56279
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1473176
• LogD (pH = 7.4): 1.1473243
• Log P: 1.1473244
• Molar Refractivity: 99.9011 cm^3
• Polarizability: 37.92339 Å^3
• Polar Surface Area: 75.63 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: -0.28
• LOG S: -2.94
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5