5-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 492275
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C)O)C
• InChI: InChI=1S/C17H27N3O3/c1-11(2)8-15(21)13-4-6-20(7-5-13)16(22)9-14-10-18-12(3)19-17(14)23/h10-11,13,15,21H,4-9H2,1-3H3,(H,18,19,23)
• InChIKey: FNCZLGGLPBNMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10044572
• LogD (pH = 7.4): 0.09496928
• Log P: 0.100548476
• Molar Refractivity: 88.2235 cm^3
• Polarizability: 34.12784 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5