1-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 314530
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H20N4O4/c1-26-15-6-3-2-5-14(15)17(24)21-11-9-20(10-12-21)16(23)13-22-8-4-7-19-18(22)25/h2-8H,9-13H2,1H3
• InChIKey: ZREBTMJMJSKWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.212036
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.53382057
• LogD (pH = 7.4): -0.53382045
• Log P: -0.53382045
• Molar Refractivity: 95.1307 cm^3
• Polarizability: 35.6102 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.8
• LOG S: -2.42
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4