5-ethyl-2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 689593
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(N2CC(C(=O)c3c(OC)cccc3)CCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H23N3O2/c1-3-14-11-20-19(21-12-14)22-10-6-7-15(13-22)18(23)16-8-4-5-9-17(16)24-2/h4-5,8-9,11-12,15H,3,6-7,10,13H2,1-2H3
• InChIKey: YBEYLKHGWPUMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-ethyl-2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine
• Synonyms: [1-(5-ethylpyrimidin-2-yl)piperidin-3-yl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.779415
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6189685
• LogD (pH = 7.4): 3.6201265
• Log P: 3.6201413
• Molar Refractivity: 95.2473 cm^3
• Polarizability: 35.768356 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -5.16
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5