5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylpyrimidine

• ChemBase ID: 546433
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C(=O)(c1c(ncnc1)C)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H20N4O3/c1-13-16(11-19-12-20-13)18(24)22-8-6-21(7-9-22)17(23)14-4-3-5-15(10-14)25-2/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: XVVSLHDNXNJSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylpyrimidine
• IUPAC Traditional name: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylpyrimidine
• Synonyms: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24959284
• LogD (pH = 7.4): 0.24961486
• Log P: 0.24961513
• Molar Refractivity: 93.6406 cm^3
• Polarizability: 34.760326 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.55
• LOG S: -2.52
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3