1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase ID: 700534
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1cc(ncn1)O
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1ncnc(c1)O)C
• InChI: InChI=1S/C18H27N3O2/c1-14(2)5-4-8-18(3)9-6-17(23)21(12-18)10-7-15-11-16(22)20-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,19,20,22)
• InChIKey: QQSVDLYXOHDWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC Traditional name: 1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• Synonyms: 1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9016597
• LogD (pH = 7.4): 2.901643
• Log P: 2.901663
• Molar Refractivity: 92.1764 cm^3
• Polarizability: 35.16326 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -4.9
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6