5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase ID: 368414
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H20N2O3S/c20-15-10-16(21)18-11-14(15)17(22)19-8-2-1-4-12(19)6-7-13-5-3-9-23-13/h3,5,9-12H,1-2,4,6-8H2,(H2,18,20,21)
• InChIKey: NVOZRLMATVKILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC Traditional name: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• Synonyms: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2,4-pyridinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.802693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9713957
• LogD (pH = 7.4): 3.955136
• Log P: 3.9716103
• Molar Refractivity: 89.8729 cm^3
• Polarizability: 33.922062 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.1
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4