2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 362849
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14-17(19(25)22-15(2)21-14)12-18(24)23-11-7-10-20(3,13-23)16-8-5-4-6-9-16/h4-6,8-9H,7,10-13H2,1-3H3,(H,21,22,25)
• InChIKey: ZKXZXWQQHXLSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.58032
• LogD (pH = 7.4): 1.5746067
• Log P: 1.5804194
• Molar Refractivity: 98.5146 cm^3
• Polarizability: 37.55286 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.85
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3