1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 381136
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H21N3O3S/c21-13-1-5-19(6-2-13)11-14-9-15(18-23-14)17(22)20-7-3-16-12(10-20)4-8-24-16/h4,8-9,13,21H,1-3,5-7,10-11H2
• InChIKey: AZYNUIZRJUZERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-{[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)isoxazol-5-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5051316
• LogD (pH = 7.4): 0.76641786
• Log P: 0.87833446
• Molar Refractivity: 93.0668 cm^3
• Polarizability: 34.725792 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.45
• LOG S: -1.8
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3