2,6-dimethyl-5-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 378592
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-14-6-4-8-18(10-14)27-13-17-7-5-9-24(12-17)20(25)11-19-15(2)22-16(3)23-21(19)26/h4,6,8,10,17H,5,7,9,11-13H2,1-3H3,(H,22,23,26)
• InChIKey: SMQYOXODMXDAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-(2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5209746
• LogD (pH = 7.4): 1.5152531
• Log P: 1.5210657
• Molar Refractivity: 105.1525 cm^3
• Polarizability: 40.001587 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.36
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5