6-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 708180
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C16H19N3O3S/c1-22-9-12-4-5-14(23-12)16(21)19-6-2-3-11(8-19)13-7-15(20)18-10-17-13/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,17,18,20)
• InChIKey: YVNBRVUJGLLGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1166947
• LogD (pH = 7.4): 2.116677
• Log P: 2.1166973
• Molar Refractivity: 88.3633 cm^3
• Polarizability: 33.16271 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -2.69
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4