5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-2-(2-methoxyethyl)pyrimidine

• ChemBase ID: 375687
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)CCOC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O3/c1-26-11-6-19-21-13-16(14-22-19)15-23-7-9-24(10-8-23)20(25)17-4-3-5-18(12-17)27-2/h3-5,12-14H,6-11,15H2,1-2H3
• InChIKey: LADZMJIQVNISIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-2-(2-methoxyethyl)pyrimidine
• IUPAC Traditional name: 5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-2-(2-methoxyethyl)pyrimidine
• Synonyms: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-2-(2-methoxyethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6859818
• LogD (pH = 7.4): 1.1125265
• Log P: 1.1218783
• Molar Refractivity: 104.4972 cm^3
• Polarizability: 39.633015 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.2
• LOG S: -3.38
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7