6-{1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 480998
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)C2CCN(CC2)C2CCOCC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c25-19-12-18(21-14-22-19)16-2-1-7-24(13-16)20(26)15-3-8-23(9-4-15)17-5-10-27-11-6-17/h12,14-17H,1-11,13H2,(H,21,22,25)
• InChIKey: KIPBHLATQJBXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.797305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6136677
• LogD (pH = 7.4): -1.3884451
• Log P: 0.7892374
• Molar Refractivity: 103.6535 cm^3
• Polarizability: 39.870346 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -3.12
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3