1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 446688
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCCN1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17-12-16(19-14-20-17)15-6-4-11-22(13-15)18(24)7-5-10-21-8-2-1-3-9-21/h12,14-15H,1-11,13H2,(H,19,20,23)
• InChIKey: NTJPQDUSGGWBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• Synonyms: 6-{1-[4-(1-piperidinyl)butanoyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.769632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.742764
• LogD (pH = 7.4): -0.3697331
• Log P: 1.608964
• Molar Refractivity: 94.4771 cm^3
• Polarizability: 36.20832 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.12
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5